N-(2,3-dihydro-1H-inden-2-yl)-1-methyl-6-oxo-N-propyl-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 651149
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(C(=O)N(C2Cc3c(C2)cccc3)CCC)cn(c(=O)cc1)C
• Canonical SMILES: CCCN(C(=O)c1ccc(=O)n(c1)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H22N2O2/c1-3-10-21(17-11-14-6-4-5-7-15(14)12-17)19(23)16-8-9-18(22)20(2)13-16/h4-9,13,17H,3,10-12H2,1-2H3
• InChIKey: GZPZPGZAAAOOKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-1-methyl-6-oxo-N-propyl-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-1-methyl-6-oxo-N-propylpyridine-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-1-methyl-6-oxo-N-propyl-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3081198
• LogD (pH = 7.4): 2.3081217
• Log P: 2.3081217
• 摩尔折射率: 92.1768 cm^3
• 极化性: 34.741596 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.22
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4