1-(4-fluorophenyl)-2,2-dimethyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]cyclopropane-1-carboxamide

• ChemBase编号: 444233
• 分子式: C17H20FN3OS
• 平均质量: 333.4236032
• 单一同位素质量: 333.1311115
• SMILES: C1(C(C1)(C)C)(C(=O)NCCc1nnc(s1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C17H20FN3OS/c1-11-20-21-14(23-11)8-9-19-15(22)17(10-16(17,2)3)12-4-6-13(18)7-5-12/h4-7H,8-10H2,1-3H3,(H,19,22)
• InChIKey: ZGGOEZUGTWXCII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.31789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3255305
• LogD (pH = 7.4): 2.3255334
• Log P: 2.3255334
• 摩尔折射率: 89.0088 cm^3
• 极化性: 33.50961 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.46
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5