N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-6-oxo-N-(pentan-3-yl)-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 605163
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(C(=O)N(Cc2cc3c(OCO3)cc2)C(CC)CC)cn(c(=O)cc1)C
• Canonical SMILES: CCC(N(C(=O)c1ccc(=O)n(c1)C)Cc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C20H24N2O4/c1-4-16(5-2)22(20(24)15-7-9-19(23)21(3)12-15)11-14-6-8-17-18(10-14)26-13-25-17/h6-10,12,16H,4-5,11,13H2,1-3H3
• InChIKey: SHYOSQWMAJRKCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-6-oxo-N-(pentan-3-yl)-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-6-oxo-N-(pentan-3-yl)pyridine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-(1-ethylpropyl)-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4821334
• LogD (pH = 7.4): 2.4821358
• Log P: 2.4821358
• 摩尔折射率: 99.1517 cm^3
• 极化性: 37.943768 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.82
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6