1-(4-chlorophenyl)-N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 495062
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: C1(C(=O)N(Cc2nc(on2)CCC)CC)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)C1(CC1)c1ccc(cc1)Cl)CC
• InChI: InChI=1S/C18H22ClN3O2/c1-3-5-16-20-15(21-24-16)12-22(4-2)17(23)18(10-11-18)13-6-8-14(19)9-7-13/h6-9H,3-5,10-12H2,1-2H3
• InChIKey: QGOJFMSJBOMERM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.16252
• LogD (pH = 7.4): 4.16252
• Log P: 4.16252
• 摩尔折射率: 94.2159 cm^3
• 极化性: 35.73651 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.23
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7