N-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-N-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 731960
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: c1(C(=O)N(C2Cc3c(C2)cccc3)C)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N(C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C18H20N2O2/c1-3-20-9-8-15(12-17(20)21)18(22)19(2)16-10-13-6-4-5-7-14(13)11-16/h4-9,12,16H,3,10-11H2,1-2H3
• InChIKey: YZFDEXITLRHKEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-N-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-N-methyl-2-oxopyridine-4-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-N-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7855985
• LogD (pH = 7.4): 1.7855992
• Log P: 1.7855992
• 摩尔折射率: 87.6528 cm^3
• 极化性: 32.899006 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.66
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3