N3-(2,3-dihydro-1H-inden-2-yl)-N5-ethyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 630656
• 分子式: C26H27N3O3
• 平均质量: 429.51088
• 单一同位素质量: 429.20524174
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H27N3O3/c1-2-27-25(31)22-16-29(13-12-18-8-4-3-5-9-18)17-23(24(22)30)26(32)28-21-14-19-10-6-7-11-20(19)15-21/h3-11,16-17,21H,2,12-15H2,1H3,(H,27,31)(H,28,32)
• InChIKey: OBDUUPLYSZHBNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.925629
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1474845
• LogD (pH = 7.4): 3.1474848
• Log P: 3.1474848
• 摩尔折射率: 124.9611 cm^3
• 极化性: 47.30933 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.93
• LOG S: -7.63
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6