2,2-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-(thiophen-2-yl)cyclopropane-1-carboxamide

• ChemBase编号: 852510
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: C1(C(C1)(C)C)(C(=O)NCc1nnc(o1)C)c1sccc1
• Canonical SMILES: Cc1nnc(o1)CNC(=O)C1(CC1(C)C)c1cccs1
• InChI: InChI=1S/C14H17N3O2S/c1-9-16-17-11(19-9)7-15-12(18)14(8-13(14,2)3)10-5-4-6-20-10/h4-6H,7-8H2,1-3H3,(H,15,18)
• InChIKey: HLCPSBNQERTTET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.241938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0650938
• LogD (pH = 7.4): 1.0650883
• Log P: 1.0650939
• 摩尔折射率: 76.5773 cm^3
• 极化性: 28.880135 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -3.25
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4