5-cyclobutyl-N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 744681
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: o1c(nnc1NCC1(c2c(F)cccc2)CCCC1)C1CCC1
• Canonical SMILES: Fc1ccccc1C1(CCCC1)CNc1nnc(o1)C1CCC1
• InChI: InChI=1S/C18H22FN3O/c19-15-9-2-1-8-14(15)18(10-3-4-11-18)12-20-17-22-21-16(23-17)13-6-5-7-13/h1-2,8-9,13H,3-7,10-12H2,(H,20,22)
• InChIKey: ULRXLOKJEOASNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutyl-N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclobutyl-N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclobutyl-N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 11.597837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7833636
• LogD (pH = 7.4): 3.7833385
• Log P: 3.7833645
• 摩尔折射率: 88.9451 cm^3
• 极化性: 32.649075 Å^3
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.15
• LOG S: -5.9
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 5