2-(diethylamino)ethyl 3-amino-4-propoxybenzoate

• ChemBase编号: 686
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: O(CCN(CC)CC)C(=O)c1cc(N)c(OCCC)cc1
• Canonical SMILES: CCCOc1ccc(cc1N)C(=O)OCCN(CC)CC
• InChI: InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3
• InChIKey: KCLANYCVBBTKTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)ethyl 3-amino-4-propoxybenzoate
• IUPAC传统名: proparacaine
• 商标名: Ophthaine; Ophthetic; Paracaine; Spectro-Caine; Ak-Taine; Alcaine; Diocaine; Kainair; Ocu-Caine
• 别名: Proximetacaina [INN-Spanish]; Prossimetacaina [Dcit]; Proparacaine Hcl; Proximetacainum; Proxymetacaine; Proxymetacaine Hcl; Proxymetacainum [INN-Latin]; Proparacaine; Proxymetacaine

登记号

• CAS号: 499-67-2
• PubChem SID: 46507960; 160964149
• PubChem CID: 4935
• ATC码: S01HA04
• CHEMBL: 1196
• Chemspider ID: 4766
• DrugBank ID: DB00807
• KEGG ID: D08448
• 美国药典/FDA物质标识码: B4OB0JHI1X
• 维基百科标题: Proxymetacaine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.579591
• LogD (pH = 7.4): 1.0333513
• Log P: 2.6017163
• 摩尔折射率: 86.0358 cm^3
• 极化性: 32.82243 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.97
• LOG S: -2.33
• 溶解度: 1.39e+00 g/l

分子性质

理化性质

• 溶解度: Soluble
• 疏水性(logP): 2.5

药理学性质

• 给药途径: Topical (eye drops)
• 代谢: Plasma
• 妊娠期药物分类: C (US)

详细说明

DrugBank - DB00807

• Drug Groups: approved
• Description: Proparacaine is a topical anesthetic drug of the amino ester group. It is available as its hydrochloride salt in ophthalmic solutions at a concentration of 0.5%. [Wikipedia]
• Indication: Used as a local (ophthalmic) anesthetic.
• Pharmacology: Proparacaine stabilizes the neuronal membrane by inhibiting the ionic fluxes required for the initiation and conduction of impulses thereby effecting local anesthetic action. More specifically, proparacaine appears to bind or antagonize the function of voltage gated sodium channels.
• Affected Organisms: Humans and other mammals
• Biotransformation: Plasma
• External Links: Wikipedia; RxList; Drugs.com