N-[(4-chlorophenyl)(phenyl)methyl]-6-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 364068
• 分子式: C26H25ClN4O2S
• 平均质量: 493.0203
• 单一同位素质量: 492.13867474
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1nc(sc1)C)C)C(=O)NC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)NC(=O)c1ccc([nH]c1=O)CN(Cc1csc(n1)C)C
• InChI: InChI=1S/C26H25ClN4O2S/c1-17-28-22(16-34-17)15-31(2)14-21-12-13-23(25(32)29-21)26(33)30-24(18-6-4-3-5-7-18)19-8-10-20(27)11-9-19/h3-13,16,24H,14-15H2,1-2H3,(H,29,32)(H,30,33)
• InChIKey: AWNQDQBXHNGFCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)(phenyl)methyl]-6-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)(phenyl)methyl]-6-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(4-chlorophenyl)(phenyl)methyl]-6-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.161987
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1357837
• LogD (pH = 7.4): 3.5748024
• Log P: 3.5853083
• 摩尔折射率: 137.3678 cm^3
• 极化性: 52.05597 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 2.81
• LOG S: -6.53
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 8