N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 681344
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C19H22N2O3/c1-11-7-12(2)21-19(23)17(11)18(22)20-10-15-8-13-5-4-6-14(13)9-16(15)24-3/h7-9H,4-6,10H2,1-3H3,(H,20,22)(H,21,23)
• InChIKey: CUMNDUWFSVJQPA-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]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.034815
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0407586
• LogD (pH = 7.4): 2.0406706
• Log P: 2.0407598
• 摩尔折射率: 94.8966 cm^3
• 极化性: 35.2632 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.6
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 4