1-(4-methoxyphenyl)-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]cyclopentane-1-carboxamide

• ChemBase编号: 579529
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCCC1)N(CCc1ncon1)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N(CCc1nocn1)C
• InChI: InChI=1S/C18H23N3O3/c1-21(12-9-16-19-13-24-20-16)17(22)18(10-3-4-11-18)14-5-7-15(23-2)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3
• InChIKey: DUSXYWIFRRVGML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]cyclopentane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]cyclopentane-1-carboxamide
• 别名: 1-(4-methoxyphenyl)-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]cyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.776647
• LogD (pH = 7.4): 2.776647
• Log P: 2.776647
• 摩尔折射率: 91.3585 cm^3
• 极化性: 34.617462 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: 1.89
• LOG S: -3.22
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6