N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase编号: 855230
• 分子式: C16H16ClFN2OS
• 平均质量: 338.8274432
• 单一同位素质量: 338.06559004
• SMILES: C1(CC1)(C(=O)NCCc1sc(c(n1)C)Cl)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C16H16ClFN2OS/c1-10-14(17)22-13(20-10)6-9-19-15(21)16(7-8-16)11-2-4-12(18)5-3-11/h2-5H,6-9H2,1H3,(H,19,21)
• InChIKey: ZWDQCNLLXAHEAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• 别名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-(4-fluorophenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.713091
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.400533
• LogD (pH = 7.4): 3.4005597
• Log P: 3.4005601
• 摩尔折射率: 83.9778 cm^3
• 极化性: 32.661392 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.43
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5