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

• ChemBase编号: 325670
• 分子式: C16H17FN2OS
• 平均质量: 304.3823832
• 单一同位素质量: 304.10456239
• SMILES: C1(C(=O)N(C(c2nccs2)C)C)(CC1)c1c(F)cccc1
• Canonical SMILES: CN(C(=O)C1(CC1)c1ccccc1F)C(c1nccs1)C
• InChI: InChI=1S/C16H17FN2OS/c1-11(14-18-9-10-21-14)19(2)15(20)16(7-8-16)12-5-3-4-6-13(12)17/h3-6,9-11H,7-8H2,1-2H3
• InChIKey: PZASPYCMYVKBPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0544095
• LogD (pH = 7.4): 3.0545747
• Log P: 3.0545769
• 摩尔折射率: 80.1128 cm^3
• 极化性: 30.752707 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: 1.79
• LOG S: -2.95
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4