1-(2H-1,3-benzodioxol-5-ylmethyl)-6-methyl-4-oxo-N-[phenyl(pyridin-4-yl)methyl]-2-propyl-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 395307
• 分子式: C30H29N3O4
• 平均质量: 495.56896
• 单一同位素质量: 495.21580642
• SMILES: c1(c(n(c(cc1=O)C)Cc1cc2c(OCO2)cc1)CCC)C(=O)NC(c1ccncc1)c1ccccc1
• Canonical SMILES: CCCc1c(C(=O)NC(c2ccncc2)c2ccccc2)c(=O)cc(n1Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C30H29N3O4/c1-3-7-24-28(30(35)32-29(22-8-5-4-6-9-22)23-12-14-31-15-13-23)25(34)16-20(2)33(24)18-21-10-11-26-27(17-21)37-19-36-26/h4-6,8-17,29H,3,7,18-19H2,1-2H3,(H,32,35)
• InChIKey: JNGYEFRHLWUFRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-6-methyl-4-oxo-N-[phenyl(pyridin-4-yl)methyl]-2-propyl-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-6-methyl-4-oxo-N-[phenyl(pyridin-4-yl)methyl]-2-propylpyridine-3-carboxamide
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-oxo-N-[phenyl(4-pyridinyl)methyl]-2-propyl-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.505633
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.5644784
• LogD (pH = 7.4): 4.6691947
• Log P: 4.67076
• 摩尔折射率: 143.5855 cm^3
• 极化性: 54.37408 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -5.59
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 6