N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 688156
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1c(onc1CCN(C(=O)C1(N2CCCC2)CCCC1)C)C1CC1
• Canonical SMILES: CN(C(=O)C1(CCCC1)N1CCCC1)CCc1noc(n1)C1CC1
• InChI: InChI=1S/C18H28N4O2/c1-21(13-8-15-19-16(24-20-15)14-6-7-14)17(23)18(9-2-3-10-18)22-11-4-5-12-22/h14H,2-13H2,1H3
• InChIKey: OYQRZBNAUCBYAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0512953
• LogD (pH = 7.4): 0.61556464
• Log P: 2.197916
• 摩尔折射率: 92.961 cm^3
• 极化性: 35.390953 Å^3
• 极化表面积: 62.47 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: 1.74
• LOG S: -3.11
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6