N,N-dimethyl-5-(quinolin-6-yl)thiophene-2-carboxamide

• ChemBase编号: 376074
• 分子式: C16H14N2OS
• 平均质量: 282.36016
• 单一同位素质量: 282.08268408
• SMILES: c1(sc(cc1)c1cc2c(nccc2)cc1)C(=O)N(C)C
• Canonical SMILES: O=C(c1ccc(s1)c1ccc2c(c1)cccn2)N(C)C
• InChI: InChI=1S/C16H14N2OS/c1-18(2)16(19)15-8-7-14(20-15)12-5-6-13-11(10-12)4-3-9-17-13/h3-10H,1-2H3
• InChIKey: FOBPYJGJSFFZIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-(quinolin-6-yl)thiophene-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-(quinolin-6-yl)thiophene-2-carboxamide
• 别名: N,N-dimethyl-5-quinolin-6-ylthiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9573627
• LogD (pH = 7.4): 2.985336
• Log P: 2.9857056
• 摩尔折射率: 80.6613 cm^3
• 极化性: 33.123306 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 2.58
• LOG S: -3.46
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2