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

• ChemBase编号: 587918
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: c1(c(n(c(cc1=O)C)Cc1cc2c(OCO2)cc1)CCC)C(=O)NCc1ncc[nH]1
• Canonical SMILES: CCCc1c(C(=O)NCc2ncc[nH]2)c(=O)cc(n1Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H24N4O4/c1-3-4-16-21(22(28)25-11-20-23-7-8-24-20)17(27)9-14(2)26(16)12-15-5-6-18-19(10-15)30-13-29-18/h5-10H,3-4,11-13H2,1-2H3,(H,23,24)(H,25,28)
• InChIKey: YNMMIQCZUSVCSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.342601
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4255936
• LogD (pH = 7.4): 2.0338626
• Log P: 2.0588887
• 摩尔折射率: 113.7414 cm^3
• 极化性: 42.524326 Å^3
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.02
• LOG S: -4.3
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 5