N-cyclopropyl-5-(3,5-difluoro-2-methoxyphenyl)thiophene-2-carboxamide

• ChemBase编号: 508790
• 分子式: C15H13F2NO2S
• 平均质量: 309.3310264
• 单一同位素质量: 309.0635061
• SMILES: c1(c2c(c(cc(c2)F)F)OC)sc(C(=O)NC2CC2)cc1
• Canonical SMILES: COc1c(F)cc(cc1c1ccc(s1)C(=O)NC1CC1)F
• InChI: InChI=1S/C15H13F2NO2S/c1-20-14-10(6-8(16)7-11(14)17)12-4-5-13(21-12)15(19)18-9-2-3-9/h4-7,9H,2-3H2,1H3,(H,18,19)
• InChIKey: NAUUCCXUMVRRLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(3,5-difluoro-2-methoxyphenyl)thiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(3,5-difluoro-2-methoxyphenyl)thiophene-2-carboxamide
• 别名: N-cyclopropyl-5-(3,5-difluoro-2-methoxyphenyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.385823
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1976721
• LogD (pH = 7.4): 3.1976721
• Log P: 3.1976721
• 摩尔折射率: 75.9505 cm^3
• 极化性: 29.501204 Å^3
• 极化表面积: 38.33 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: 1
• Log P: 2.75
• LOG S: -3.8
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4