1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-4-oxo-N-[phenyl(pyridin-4-yl)methyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 695842
• 分子式: C29H29N3O3
• 平均质量: 467.55886
• 单一同位素质量: 467.2208918
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(OC)cccc1)C)C(=O)NC(c1ccncc1)c1ccccc1
• Canonical SMILES: COc1ccccc1CCn1c(C)cc(=O)c(c1C)C(=O)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C29H29N3O3/c1-20-19-25(33)27(21(2)32(20)18-15-22-9-7-8-12-26(22)35-3)29(34)31-28(23-10-5-4-6-11-23)24-13-16-30-17-14-24/h4-14,16-17,19,28H,15,18H2,1-3H3,(H,31,34)
• InChIKey: SYJOENMCZIHRMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-4-oxo-N-[phenyl(pyridin-4-yl)methyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-4-oxo-N-[phenyl(pyridin-4-yl)methyl]pyridine-3-carboxamide
• 别名: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-4-oxo-N-[phenyl(4-pyridinyl)methyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.65746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1051435
• LogD (pH = 7.4): 4.209861
• Log P: 4.2114253
• 摩尔折射率: 139.9118 cm^3
• 极化性: 52.52119 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 2.87
• LOG S: -6.53
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7