2-ethyl-4-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)-2-methyloxan-4-ol hydrochloride

• ChemBase编号: 182537
• 分子式: C18H30ClNO3
• 平均质量: 343.8887
• 单一同位素质量: 343.19142151
• SMILES: C1(CC(OCC1)(CC)C)(CCNCc1ccc(cc1)OC)O.Cl
• Canonical SMILES: CCC1(C)OCCC(C1)(O)CCNCc1ccc(cc1)OC.Cl
• InChI: InChI=1S/C18H29NO3.ClH/c1-4-17(2)14-18(20,10-12-22-17)9-11-19-13-15-5-7-16(21-3)8-6-15;/h5-8,19-20H,4,9-14H2,1-3H3;1H
• InChIKey: CRSKPGLGSRJDNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)-2-methyloxan-4-ol hydrochloride
• IUPAC传统名: 2-ethyl-4-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)-2-methyloxan-4-ol hydrochloride

登记号

• PubChem SID: 164238447
• PubChem CID: 52993254

理论计算性质

• Acid pKa: 14.573889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3064154
• LogD (pH = 7.4): -0.12674011
• Log P: 1.84841
• 摩尔折射率: 88.873 cm^3
• 极化性: 35.2091 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds