N-[(2-chlorophenyl)methyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 363379
• 分子式: C28H26ClN3O2
• 平均质量: 471.97794
• 单一同位素质量: 471.17135477
• SMILES: c1(c(c(=O)cc(n1Cc1ccncc1)C)C(=O)NCc1c(Cl)cccc1)CCc1ccccc1
• Canonical SMILES: Clc1ccccc1CNC(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccncc1)C
• InChI: InChI=1S/C28H26ClN3O2/c1-20-17-26(33)27(28(34)31-18-23-9-5-6-10-24(23)29)25(12-11-21-7-3-2-4-8-21)32(20)19-22-13-15-30-16-14-22/h2-10,13-17H,11-12,18-19H2,1H3,(H,31,34)
• InChIKey: QWHBYEAQVMXLHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• 别名: N-(2-chlorobenzyl)-6-methyl-4-oxo-2-(2-phenylethyl)-1-(4-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.477559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9789433
• LogD (pH = 7.4): 5.000847
• Log P: 5.001135
• 摩尔折射率: 138.4356 cm^3
• 极化性: 51.86493 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.73
• LOG S: -6.92
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 8