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

• ChemBase编号: 624787
• 分子式: C16H17FN2OS
• 平均质量: 304.3823832
• 单一同位素质量: 304.10456239
• SMILES: C1(C(=O)NC(Cc2scnc2)C)(CC1)c1ccc(cc1)F
• Canonical SMILES: CC(Cc1scnc1)NC(=O)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C16H17FN2OS/c1-11(8-14-9-18-10-21-14)19-15(20)16(6-7-16)12-2-4-13(17)5-3-12/h2-5,9-11H,6-8H2,1H3,(H,19,20)
• InChIKey: WXINVDNKMIBJPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2529
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0265477
• LogD (pH = 7.4): 3.0266445
• Log P: 3.0266457
• 摩尔折射率: 80.4635 cm^3
• 极化性: 30.75222 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: 1.73
• LOG S: -2.9
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5