4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide hydrochloride

• ChemBase编号: 191325
• 分子式: C14H22ClN3O4
• 平均质量: 331.79518
• 单一同位素质量: 331.12988388
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)NCCNCCO.Cl
• Canonical SMILES: OCCNCCNC(=O)c1c(=O)[nH]c2c(c1O)CCCC2.Cl
• InChI: InChI=1S/C14H21N3O4.ClH/c18-8-7-15-5-6-16-13(20)11-12(19)9-3-1-2-4-10(9)17-14(11)21;/h15,18H,1-8H2,(H,16,20)(H2,17,19,21);1H
• InChIKey: MJGJWWPZWZWBDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide hydrochloride
• IUPAC传统名: 4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide hydrochloride

登记号

• PubChem SID: 164247235
• PubChem CID: 54736676

理论计算性质

• Acid pKa: 7.780042
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -4.5414658
• LogD (pH = 7.4): -3.2398202
• Log P: -2.9409823
• 摩尔折射率: 79.1714 cm^3
• 极化性: 29.82104 Å^3
• 极化表面积: 110.69 Å^2
• 可自由旋转的化学键: 6
• 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