N-cyclopropyl-5-(6-methoxypyridin-3-yl)thiophene-2-carboxamide

• ChemBase编号: 846616
• 分子式: C14H14N2O2S
• 平均质量: 274.33816
• 单一同位素质量: 274.0775987
• SMILES: s1c(C(=O)NC2CC2)ccc1c1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)c1ccc(s1)C(=O)NC1CC1
• InChI: InChI=1S/C14H14N2O2S/c1-18-13-7-2-9(8-15-13)11-5-6-12(19-11)14(17)16-10-3-4-10/h2,5-8,10H,3-4H2,1H3,(H,16,17)
• InChIKey: HZMJEDSJDSHFQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(6-methoxypyridin-3-yl)thiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(6-methoxypyridin-3-yl)thiophene-2-carboxamide
• 别名: N-cyclopropyl-5-(6-methoxypyridin-3-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.523682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.288856
• LogD (pH = 7.4): 2.2890508
• Log P: 2.2890534
• 摩尔折射率: 73.6743 cm^3
• 极化性: 29.202314 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.06
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4