3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-cyclopropylpropanamide

• ChemBase编号: 682408
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: c1(nnc(o1)CCC(=O)NC1CC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(NC1CC1)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H20ClN3O2/c19-13-4-2-12(3-5-13)18(10-1-11-18)17-22-21-16(24-17)9-8-15(23)20-14-6-7-14/h2-5,14H,1,6-11H2,(H,20,23)
• InChIKey: CVVXJWWZEUZRCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-cyclopropylpropanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-cyclopropylpropanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 14.817075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4262035
• LogD (pH = 7.4): 2.4262035
• Log P: 2.4262035
• 摩尔折射率: 102.5838 cm^3
• 极化性: 35.01624 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -5.47
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6