8-chloro-N-(2-hydroxyethyl)-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 740017
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CCO)c2c(nc(c1)C)c(Cl)ccc2
• Canonical SMILES: OCCN(C(=O)c1cc(C)nc2c1cccc2Cl)Cc1nccn1C
• InChI: InChI=1S/C18H19ClN4O2/c1-12-10-14(13-4-3-5-15(19)17(13)21-12)18(25)23(8-9-24)11-16-20-6-7-22(16)2/h3-7,10,24H,8-9,11H2,1-2H3
• InChIKey: UKAVQZOSAYCPLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-N-(2-hydroxyethyl)-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: 8-chloro-N-(2-hydroxyethyl)-2-methyl-N-[(1-methylimidazol-2-yl)methyl]quinoline-4-carboxamide
• 别名: 8-chloro-N-(2-hydroxyethyl)-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8283847
• LogD (pH = 7.4): 1.3593909
• Log P: 1.3770514
• 摩尔折射率: 96.3308 cm^3
• 极化性: 37.747345 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.42
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5