3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(1H-indol-4-ylmethyl)propanamide

• ChemBase编号: 411384
• 分子式: C24H23ClN4O2
• 平均质量: 434.91802
• 单一同位素质量: 434.15095368
• SMILES: c1(nnc(o1)CCC(=O)NCc1c2c([nH]cc2)ccc1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(NCc1cccc2c1cc[nH]2)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H23ClN4O2/c25-18-7-5-17(6-8-18)24(12-2-13-24)23-29-28-22(31-23)10-9-21(30)27-15-16-3-1-4-20-19(16)11-14-26-20/h1,3-8,11,14,26H,2,9-10,12-13,15H2,(H,27,30)
• InChIKey: OCALVOARLWQFOZ-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-(1H-indol-4-ylmethyl)propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(1H-indol-4-ylmethyl)propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(1H-indol-4-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.026437
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.783874
• LogD (pH = 7.4): 3.783874
• Log P: 3.783874
• 摩尔折射率: 131.0717 cm^3
• 极化性: 46.807854 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -6.97
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7