N3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-4-oxo-N5-[1-(thiophen-2-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 439606
• 分子式: C25H27N3O6S
• 平均质量: 497.56338
• 单一同位素质量: 497.1620566
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCc1cc2c(OCO2)cc1)C(=O)NC(c1sccc1)CC
• Canonical SMILES: COCCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c(c1)C(=O)NC(c1cccs1)CC
• InChI: InChI=1S/C25H27N3O6S/c1-3-19(22-5-4-10-35-22)27-25(31)18-14-28(8-9-32-2)13-17(23(18)29)24(30)26-12-16-6-7-20-21(11-16)34-15-33-20/h4-7,10-11,13-14,19H,3,8-9,12,15H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: XOFUMYRWYZFOKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-4-oxo-N5-[1-(thiophen-2-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-4-oxo-N5-[1-(thiophen-2-yl)propyl]pyridine-3,5-dicarboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-4-oxo-N'-[1-(2-thienyl)propyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.144909
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.5419354
• LogD (pH = 7.4): 2.541935
• Log P: 2.5419357
• 摩尔折射率: 130.3658 cm^3
• 极化性: 50.00174 Å^3
• 极化表面积: 106.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.1
• LOG S: -5.16
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 8