5-cyclobutyl-N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 511591
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: o1c(nnc1C1CCC1)N(CCc1nc(on1)C1CC1)C
• Canonical SMILES: CN(c1nnc(o1)C1CCC1)CCc1noc(n1)C1CC1
• InChI: InChI=1S/C14H19N5O2/c1-19(14-17-16-13(20-14)9-3-2-4-9)8-7-11-15-12(21-18-11)10-5-6-10/h9-10H,2-8H2,1H3
• InChIKey: CYNGHIZTSUCOOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2559628
• LogD (pH = 7.4): 2.2559633
• Log P: 2.2559633
• 摩尔折射率: 78.6051 cm^3
• 极化性: 28.109634 Å^3
• 极化表面积: 81.08 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: 6
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.73
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6