3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-1-(3-cyclohexylpyrrolidin-1-yl)propan-1-one

• ChemBase编号: 851277
• 分子式: C25H32ClN3O2
• 平均质量: 441.99348
• 单一同位素质量: 441.21830496
• SMILES: c1(nnc(o1)CCC(=O)N1CC(CC1)C1CCCCC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)c1nnc(o1)CCC(=O)N1CCC(C1)C1CCCCC1
• InChI: InChI=1S/C25H32ClN3O2/c26-21-9-7-20(8-10-21)25(14-4-15-25)24-28-27-22(31-24)11-12-23(30)29-16-13-19(17-29)18-5-2-1-3-6-18/h7-10,18-19H,1-6,11-17H2
• InChIKey: XBUQTJBQJOTXHG-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}-1-(3-cyclohexylpyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-1-(3-cyclohexylpyrrolidin-1-yl)propan-1-one
• 别名: 2-[1-(4-chlorophenyl)cyclobutyl]-5-[3-(3-cyclohexyl-1-pyrrolidinyl)-3-oxopropyl]-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.556653
• LogD (pH = 7.4): 4.556653
• Log P: 4.556653
• 摩尔折射率: 133.4323 cm^3
• 极化性: 47.146694 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 3.91
• LOG S: -7.45
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6