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

• ChemBase编号: 564892
• 分子式: C30H31N3O3
• 平均质量: 481.58544
• 单一同位素质量: 481.23654187
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)CCc1ccccc1)C(=O)N(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C)Cc1ccccc1
• InChI: InChI=1S/C30H31N3O3/c1-23-20-28(35)29(30(36)32(18-19-34)21-25-12-6-3-7-13-25)27(16-15-24-10-4-2-5-11-24)33(23)22-26-14-8-9-17-31-26/h2-14,17,20,34H,15-16,18-19,21-22H2,1H3
• InChIKey: LUQJAPBBIUBANO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.57295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.994767
• LogD (pH = 7.4): 4.011913
• Log P: 4.0121365
• 摩尔折射率: 144.2976 cm^3
• 极化性: 54.311363 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -5.29
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 10