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

• ChemBase编号: 496513
• 分子式: C26H37N3O4
• 平均质量: 455.58968
• 单一同位素质量: 455.27840668
• SMILES: c1(c(n(c(cc1=O)C)Cc1cc2c(OCO2)cc1)CCC)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCCc1c(c(=O)cc(n1Cc1ccc2c(c1)OCO2)C)C(=O)N(CCN(CC)CC)CC
• InChI: InChI=1S/C26H37N3O4/c1-6-10-21-25(26(31)28(9-4)14-13-27(7-2)8-3)22(30)15-19(5)29(21)17-20-11-12-23-24(16-20)33-18-32-23/h11-12,15-16H,6-10,13-14,17-18H2,1-5H3
• InChIKey: VNXXRILAQCWPFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9581879
• LogD (pH = 7.4): 2.7288353
• Log P: 3.6924636
• 摩尔折射率: 134.0086 cm^3
• 极化性: 50.51009 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -1.71
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5