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

• ChemBase编号: 332800
• 分子式: C28H27N3O2
• 平均质量: 437.53288
• 单一同位素质量: 437.21032712
• SMILES: c1(c(c(=O)cc(n1Cc1ncccc1)C)C(=O)NCc1ccccc1)CCc1ccccc1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C)NCc1ccccc1
• InChI: InChI=1S/C28H27N3O2/c1-21-18-26(32)27(28(33)30-19-23-12-6-3-7-13-23)25(16-15-22-10-4-2-5-11-22)31(21)20-24-14-8-9-17-29-24/h2-14,17-18H,15-16,19-20H2,1H3,(H,30,33)
• InChIKey: ZTGXFPQBWBXANP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.119931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.461193
• LogD (pH = 7.4): 4.4783387
• Log P: 4.4785624
• 摩尔折射率: 133.1086 cm^3
• 极化性: 50.02111 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -7.04
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 8