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

• ChemBase编号: 449752
• 分子式: C25H25ClN4O2
• 平均质量: 448.9446
• 单一同位素质量: 448.16660374
• SMILES: c1(nnc(o1)CCC(=O)NCCn1ccc2c1cccc2)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C25H25ClN4O2/c26-20-8-6-19(7-9-20)25(13-3-14-25)24-29-28-23(32-24)11-10-22(31)27-15-17-30-16-12-18-4-1-2-5-21(18)30/h1-2,4-9,12,16H,3,10-11,13-15,17H2,(H,27,31)
• InChIKey: JSVBNECNOXXCLQ-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-[2-(1H-indol-1-yl)ethyl]propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[2-(indol-1-yl)ethyl]propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[2-(1H-indol-1-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.230001
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.084798
• LogD (pH = 7.4): 4.084798
• Log P: 4.084798
• 摩尔折射率: 135.4448 cm^3
• 极化性: 48.65178 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.64
• LOG S: -7.85
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 8