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

• ChemBase编号: 551393
• 分子式: C18H21FN2OS
• 平均质量: 332.4355432
• 单一同位素质量: 332.13586252
• SMILES: C1(CC1)(C(=O)NCCCc1nc(c(s1)C)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H21FN2OS/c1-12-13(2)23-16(21-12)4-3-11-20-17(22)18(9-10-18)14-5-7-15(19)8-6-14/h5-8H,3-4,9-11H2,1-2H3,(H,20,22)
• InChIKey: SIDCJLLZONWSPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.72478
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5638041
• LogD (pH = 7.4): 3.5650258
• Log P: 3.5650415
• 摩尔折射率: 89.8244 cm^3
• 极化性: 34.26091 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.46
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6