N-[(2-chlorophenyl)methyl]-6-{[(2-hydroxy-2-phenylethyl)(methyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 481843
• 分子式: C23H24ClN3O3
• 平均质量: 425.90796
• 单一同位素质量: 425.15061932
• SMILES: c1(c(=O)[nH]c(cc1)CN(CC(c1ccccc1)O)C)C(=O)NCc1c(Cl)cccc1
• Canonical SMILES: CN(CC(c1ccccc1)O)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C23H24ClN3O3/c1-27(15-21(28)16-7-3-2-4-8-16)14-18-11-12-19(23(30)26-18)22(29)25-13-17-9-5-6-10-20(17)24/h2-12,21,28H,13-15H2,1H3,(H,25,29)(H,26,30)
• InChIKey: WFISPVAQLOMMGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-6-{[(2-hydroxy-2-phenylethyl)(methyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-6-{[(2-hydroxy-2-phenylethyl)(methyl)amino]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(2-chlorobenzyl)-6-{[(2-hydroxy-2-phenylethyl)(methyl)amino]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.172766
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.049310252
• LogD (pH = 7.4): 1.7742047
• Log P: 2.3074038
• 摩尔折射率: 119.9206 cm^3
• 极化性: 45.393013 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.29
• LOG S: -4.97
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 8