3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]propanamide

• ChemBase编号: 593836
• 分子式: C23H26ClN5O2
• 平均质量: 439.93784
• 单一同位素质量: 439.17750278
• SMILES: c1(nnc(o1)CCC(=O)NCCc1nc(cc(n1)C)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C23H26ClN5O2/c1-15-14-16(2)27-19(26-15)10-13-25-20(30)8-9-21-28-29-22(31-21)23(11-3-12-23)17-4-6-18(24)7-5-17/h4-7,14H,3,8-13H2,1-2H3,(H,25,30)
• InChIKey: QSNUGGMSFWXTNE-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-(4,6-dimethylpyrimidin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.852455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8504837
• LogD (pH = 7.4): 2.8512363
• Log P: 2.8512459
• 摩尔折射率: 130.0426 cm^3
• 极化性: 45.22905 Å^3
• 极化表面积: 93.8 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: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -7.3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 8