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

• ChemBase编号: 730797
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C19H22N2O3/c1-12-7-8-16(19(23)21(12)2)18(22)20-11-15-9-13-5-4-6-14(13)10-17(15)24-3/h7-10H,4-6,11H2,1-3H3,(H,20,22)
• InChIKey: KITMBAKEBWCUPG-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]-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,6-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.079907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0210745
• LogD (pH = 7.4): 2.0210745
• Log P: 2.0210745
• 摩尔折射率: 95.5113 cm^3
• 极化性: 35.2632 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.17
• LOG S: -3.43
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 4