N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 654875
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)N(Cc1c(OC)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cc(=O)n(c2c1cccc2)C)Cc1ccccc1OC
• InChI: InChI=1S/C21H22N2O4/c1-22-18-9-5-4-8-16(18)17(13-20(22)25)21(26)23(11-12-24)14-15-7-3-6-10-19(15)27-2/h3-10,13,24H,11-12,14H2,1-2H3
• InChIKey: RSOYPNCDDSXMKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-1-methyl-2-oxoquinoline-4-carboxamide
• 别名: N-(2-hydroxyethyl)-N-(2-methoxybenzyl)-1-methyl-2-oxo-1,2-dihydroquinoline-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): 1.4694046
• LogD (pH = 7.4): 1.4694049
• Log P: 1.4694049
• 摩尔折射率: 103.378 cm^3
• 极化性: 39.2909 Å^3
• 极化表面积: 70.08 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: 1.68
• LOG S: -3.31
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 6