N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase编号: 838518
• 分子式: C16H18N2O2S
• 平均质量: 302.39132
• 单一同位素质量: 302.10889883
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)c1scc2c1CCCC2
• Canonical SMILES: Cc1cc(C)n(c(=O)c1)NC(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C16H18N2O2S/c1-10-7-11(2)18(14(19)8-10)17-16(20)15-13-6-4-3-5-12(13)9-21-15/h7-9H,3-6H2,1-2H3,(H,17,20)
• InChIKey: MWGDUYZWVXTKET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.163198
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0921564
• LogD (pH = 7.4): 3.09215
• Log P: 3.0921566
• 摩尔折射率: 86.0549 cm^3
• 极化性: 31.209332 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.08
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 2