1-(4-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 599017
• 分子式: C14H13FN2OS
• 平均质量: 276.3292232
• 单一同位素质量: 276.07326227
• SMILES: C1(CC1)(C(=O)NCc1nccs1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCc1nccs1
• InChI: InChI=1S/C14H13FN2OS/c15-11-3-1-10(2-4-11)14(5-6-14)13(18)17-9-12-16-7-8-19-12/h1-4,7-8H,5-6,9H2,(H,17,18)
• InChIKey: URSVGNOSVMALQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.18877
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2619405
• LogD (pH = 7.4): 2.2621279
• Log P: 2.2621365
• 摩尔折射率: 70.7222 cm^3
• 极化性: 27.09022 Å^3
• 极化表面积: 41.99 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: 1.55
• LOG S: -3.79
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4