N-[2-(dimethylamino)ethyl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamide hydrochloride

• ChemBase编号: 182543
• 分子式: C14H18ClN3O3
• 平均质量: 311.76402
• 单一同位素质量: 311.10366913
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(=O)NCCN(C)C.Cl
• Canonical SMILES: CN(CCNC(=O)c1c(=O)[nH]c2c(c1O)cccc2)C.Cl
• InChI: InChI=1S/C14H17N3O3.ClH/c1-17(2)8-7-15-13(19)11-12(18)9-5-3-4-6-10(9)16-14(11)20;/h3-6H,7-8H2,1-2H3,(H,15,19)(H2,16,18,20);1H
• InChIKey: TYCMSKGZHBENPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamide hydrochloride
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-4-hydroxy-2-oxo-1H-quinoline-3-carboxamide hydrochloride

登记号

• PubChem SID: 164238453
• PubChem CID: 54733825

理论计算性质

• Acid pKa: 6.4781914
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8218853
• LogD (pH = 7.4): -1.9398228
• Log P: -1.9863614
• 摩尔折射率: 77.9838 cm^3
• 极化性: 28.720243 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4
• 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: Rare Derivatives of Natural Compounds