6-chloro-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 502372
• 分子式: C21H21ClN2O3
• 平均质量: 384.85604
• 单一同位素质量: 384.12407022
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)CCO)c2c(nc(c1)C)ccc(c2)Cl
• Canonical SMILES: OCCN(C(=O)c1cc(C)nc2c1cc(Cl)cc2)Cc1ccccc1OC
• InChI: InChI=1S/C21H21ClN2O3/c1-14-11-18(17-12-16(22)7-8-19(17)23-14)21(26)24(9-10-25)13-15-5-3-4-6-20(15)27-2/h3-8,11-12,25H,9-10,13H2,1-2H3
• InChIKey: IJZUQGHOLQQUQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-2-methylquinoline-4-carboxamide
• IUPAC传统名: 6-chloro-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-2-methylquinoline-4-carboxamide
• 别名: 6-chloro-N-(2-hydroxyethyl)-N-(2-methoxybenzyl)-2-methylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0405397
• LogD (pH = 7.4): 3.0410018
• Log P: 3.0410075
• 摩尔折射率: 105.6155 cm^3
• 极化性: 41.654587 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.43
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6