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

• ChemBase编号: 627863
• 分子式: C23H28ClN5O2
• 平均质量: 441.95372
• 单一同位素质量: 441.19315284
• SMILES: c1(nnc(o1)CCC(=O)N(Cc1n(ccn1)C)C(C)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)c1nnc(o1)CCC(=O)N(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C23H28ClN5O2/c1-16(2)29(15-19-25-13-14-28(19)3)21(30)10-9-20-26-27-22(31-20)23(11-4-12-23)17-5-7-18(24)8-6-17/h5-8,13-14,16H,4,9-12,15H2,1-3H3
• InChIKey: CDVMFTTUIVFYDZ-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-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3119612
• LogD (pH = 7.4): 2.8428829
• Log P: 2.8605437
• 摩尔折射率: 131.2278 cm^3
• 极化性: 45.744904 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 1.36
• LOG S: -6.09
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7