N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide

• ChemBase编号: 493464
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C1(C(=O)N(Cc2nc(on2)C2CC2)C)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N(Cc1noc(n1)C1CC1)C
• InChI: InChI=1S/C18H21N3O3/c1-21(11-15-19-16(24-20-15)12-3-4-12)17(22)18(9-10-18)13-5-7-14(23-2)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3
• InChIKey: VSAXDTIVKPWOGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide
• 别名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(4-methoxyphenyl)-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6984518
• LogD (pH = 7.4): 2.6984518
• Log P: 2.6984518
• 摩尔折射率: 89.297 cm^3
• 极化性: 33.81977 Å^3
• 极化表面积: 68.46 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: 0.98
• LOG S: -2.87
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5