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

• ChemBase编号: 850167
• 分子式: C25H28N2O4S
• 平均质量: 452.56582
• 单一同位素质量: 452.17697839
• SMILES: c1(c(n(c(cc1=O)C)Cc1cc2c(OCO2)cc1)CCC)C(=O)NC(c1sccc1)CC
• Canonical SMILES: CCCc1c(C(=O)NC(c2cccs2)CC)c(=O)cc(n1Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C25H28N2O4S/c1-4-7-19-24(25(29)26-18(5-2)23-8-6-11-32-23)20(28)12-16(3)27(19)14-17-9-10-21-22(13-17)31-15-30-21/h6,8-13,18H,4-5,7,14-15H2,1-3H3,(H,26,29)
• InChIKey: YXULAQMLLQGTDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.131172
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.9561706
• LogD (pH = 7.4): 4.9561706
• Log P: 4.956171
• 摩尔折射率: 127.2923 cm^3
• 极化性: 48.030304 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.24
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5