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

• ChemBase编号: 645730
• 分子式: C16H14N2O2S
• 平均质量: 298.35956
• 单一同位素质量: 298.0775987
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)c1sc2c(c1)cccc2
• Canonical SMILES: Cc1cc(C)n(c(=O)c1)NC(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C16H14N2O2S/c1-10-7-11(2)18(15(19)8-10)17-16(20)14-9-12-5-3-4-6-13(12)21-14/h3-9H,1-2H3,(H,17,20)
• InChIKey: DTXSJUIJHNVTPX-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)-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-1-benzothiophene-2-carboxamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-1-benzothiophene-2-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 3.93
• LOG S: -4.73
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 1

JChem

• 摩尔折射率: 84.807 cm^3
• 极化性: 32.229424 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
• Acid pKa: 11.751795
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7354848
• LogD (pH = 7.4): 2.7354681
• Log P: 2.735485