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

• ChemBase编号: 744867
• 分子式: C27H28N4O4
• 平均质量: 472.53562
• 单一同位素质量: 472.2110554
• SMILES: c1(c(n(c(cc1=O)C)Cc1cc2c(OCO2)cc1)CCC)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: CCCc1c(C(=O)NCCc2nc3c([nH]2)cccc3)c(=O)cc(n1Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C27H28N4O4/c1-3-6-21-26(27(33)28-12-11-25-29-19-7-4-5-8-20(19)30-25)22(32)13-17(2)31(21)15-18-9-10-23-24(14-18)35-16-34-23/h4-5,7-10,13-14H,3,6,11-12,15-16H2,1-2H3,(H,28,33)(H,29,30)
• InChIKey: DANDSUNDGUHSRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.805502
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.473923
• LogD (pH = 7.4): 3.6967838
• Log P: 3.7006297
• 摩尔折射率: 134.3965 cm^3
• 极化性: 51.841904 Å^3
• 极化表面积: 96.55 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 2.51
• LOG S: -6.22
• 极化表面积: 98.24 Å^2