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

• ChemBase编号: 728041
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: c1(c(c(=O)cc(n1CC1OCCC1)C)C(=O)NCc1cnccc1)CCc1ccccc1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1CCc1ccccc1)CC1CCCO1)C)NCc1cccnc1
• InChI: InChI=1S/C26H29N3O3/c1-19-15-24(30)25(26(31)28-17-21-9-5-13-27-16-21)23(12-11-20-7-3-2-4-8-20)29(19)18-22-10-6-14-32-22/h2-5,7-9,13,15-16,22H,6,10-12,14,17-18H2,1H3,(H,28,31)
• InChIKey: IONZIQUXMZIHHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.065238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0186777
• LogD (pH = 7.4): 3.0901928
• Log P: 3.0912063
• 摩尔折射率: 127.2729 cm^3
• 极化性: 47.73651 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: 1.7
• LOG S: -5.53
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 8