1-(4-fluorophenyl)-2,2-dimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 672371
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: C1(C(C1)(C)C)(C(=O)N(Cc1ncoc1)Cc1ncoc1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1(CC1(C)C)c1ccc(cc1)F)N(Cc1ncoc1)Cc1ncoc1
• InChI: InChI=1S/C20H20FN3O3/c1-19(2)11-20(19,14-3-5-15(21)6-4-14)18(25)24(7-16-9-26-12-22-16)8-17-10-27-13-23-17/h3-6,9-10,12-13H,7-8,11H2,1-2H3
• InChIKey: VPXSXXIMDGSSNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-2,2-dimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-2,2-dimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-2,2-dimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1121173
• LogD (pH = 7.4): 2.1121192
• Log P: 2.1121192
• 摩尔折射率: 95.0942 cm^3
• 极化性: 36.412346 Å^3
• 极化表面积: 72.37 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: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.31
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 6