N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1-(4-fluorophenyl)-N-methylcyclopropane-1-carboxamide

• ChemBase编号: 377095
• 分子式: C18H21FN2OS
• 平均质量: 332.4355432
• 单一同位素质量: 332.13586252
• SMILES: C1(C(=O)N(C(c2nc(sc2C)C)C)C)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C18H21FN2OS/c1-11(16-12(2)23-13(3)20-16)21(4)17(22)18(9-10-18)14-5-7-15(19)8-6-14/h5-8,11H,9-10H2,1-4H3
• InChIKey: MNECLMFJTOWTBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1-(4-fluorophenyl)-N-methylcyclopropane-1-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1-(4-fluorophenyl)-N-methylcyclopropane-1-carboxamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-(4-fluorophenyl)-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.828523
• LogD (pH = 7.4): 3.8317664
• Log P: 3.8318079
• 摩尔折射率: 89.7606 cm^3
• 极化性: 34.260662 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 2.77
• LOG S: -3.99
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4