4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide hydrochloride

• ChemBase编号: 190284
• 分子式: C15H20ClN3O4
• 平均质量: 341.79
• 单一同位素质量: 341.11423382
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)C)C(=O)NCCNCCO.Cl
• Canonical SMILES: OCCNCCNC(=O)c1c(O)c2ccccc2n(c1=O)C.Cl
• InChI: InChI=1S/C15H19N3O4.ClH/c1-18-11-5-3-2-4-10(11)13(20)12(15(18)22)14(21)17-7-6-16-8-9-19;/h2-5,16,19-20H,6-9H2,1H3,(H,17,21);1H
• InChIKey: XICBKSGHBHDHKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide hydrochloride
• IUPAC传统名: 4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-1-methyl-2-oxoquinoline-3-carboxamide hydrochloride

登记号

• PubChem SID: 164246194
• PubChem CID: 54736674

理论计算性质

• Acid pKa: 6.3514214
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.889381
• LogD (pH = 7.4): -3.1095247
• Log P: -3.108745
• 摩尔折射率: 82.0973 cm^3
• 极化性: 31.203074 Å^3
• 极化表面积: 101.9 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