N3-(2H-1,3-benzodioxol-5-ylmethyl)-N5-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 317942
• 分子式: C25H25N3O5
• 平均质量: 447.4831
• 单一同位素质量: 447.17942092
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H25N3O5/c1-26-24(30)19-14-28(11-5-8-17-6-3-2-4-7-17)15-20(23(19)29)25(31)27-13-18-9-10-21-22(12-18)33-16-32-21/h2-4,6-7,9-10,12,14-15H,5,8,11,13,16H2,1H3,(H,26,30)(H,27,31)
• InChIKey: MMVMGHJKYLWNCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(2H-1,3-benzodioxol-5-ylmethyl)-N5-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(2H-1,3-benzodioxol-5-ylmethyl)-N5-methyl-4-oxo-1-(3-phenylpropyl)pyridine-3,5-dicarboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.594372
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.470162
• LogD (pH = 7.4): 2.4701622
• Log P: 2.4701622
• 摩尔折射率: 122.8456 cm^3
• 极化性: 46.838413 Å^3
• 极化表面积: 96.97 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: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -6.09
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 8