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

• ChemBase编号: 563757
• 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)CCc1ccccc1)C(=O)NCC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H25N3O5/c1-2-26-24(30)19-14-28(11-10-17-6-4-3-5-7-17)15-20(23(19)29)25(31)27-13-18-8-9-21-22(12-18)33-16-32-21/h3-9,12,14-15H,2,10-11,13,16H2,1H3,(H,26,30)(H,27,31)
• InChIKey: FLUKAACYQKKCCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.632034
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3824012
• LogD (pH = 7.4): 2.3824015
• Log P: 2.3824015
• 摩尔折射率: 122.9932 cm^3
• 极化性: 46.837624 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: 1.48
• LOG S: -6.15
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 7