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

• ChemBase编号: 376477
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: c1(c(n(c(cc1=O)C)Cc1cc2c(OCO2)cc1)CCC)C(=O)NCCCn1cncc1
• Canonical SMILES: CCCc1c(C(=O)NCCCn2cncc2)c(=O)cc(n1Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C24H28N4O4/c1-3-5-19-23(24(30)26-8-4-10-27-11-9-25-15-27)20(29)12-17(2)28(19)14-18-6-7-21-22(13-18)32-16-31-21/h6-7,9,11-13,15H,3-5,8,10,14,16H2,1-2H3,(H,26,30)
• InChIKey: XZSXCVFMEWBIGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.896659
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8137692
• LogD (pH = 7.4): 2.2779405
• Log P: 2.3466058
• 摩尔折射率: 123.6529 cm^3
• 极化性: 46.19945 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -4.47
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 7