N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 557170
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C23H22N2O3/c1-28-21-13-17-9-5-8-16(17)12-18(21)14-24-22(26)19-10-11-20(25-23(19)27)15-6-3-2-4-7-15/h2-4,6-7,10-13H,5,8-9,14H2,1H3,(H,24,26)(H,25,27)
• InChIKey: QMEVCILTBZBTJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.1100445
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.893221
• LogD (pH = 7.4): 2.892481
• Log P: 2.8932304
• 摩尔折射率: 110.4786 cm^3
• 极化性: 41.241417 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.81
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 5