N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-1-(2-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase编号: 695004
• 分子式: C16H18FN3OS
• 平均质量: 319.3970232
• 单一同位素质量: 319.11546143
• SMILES: C1(CC1)(C(=O)NCc1nc(sc1)N(C)C)c1c(F)cccc1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1F)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C16H18FN3OS/c1-20(2)15-19-11(10-22-15)9-18-14(21)16(7-8-16)12-5-3-4-6-13(12)17/h3-6,10H,7-9H2,1-2H3,(H,18,21)
• InChIKey: LIUXJUKUARCGJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.626825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.062322
• LogD (pH = 7.4): 3.0627284
• Log P: 3.0627358
• 摩尔折射率: 84.7749 cm^3
• 极化性: 31.899824 Å^3
• 极化表面积: 45.23 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: 2.31
• LOG S: -3.5
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5