3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[(4-ethylphenyl)methyl]-N-methylpropanamide

• ChemBase编号: 471940
• 分子式: C25H28ClN3O2
• 平均质量: 437.96172
• 单一同位素质量: 437.18700483
• SMILES: c1(nnc(o1)CCC(=O)N(Cc1ccc(cc1)CC)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C25H28ClN3O2/c1-3-18-5-7-19(8-6-18)17-29(2)23(30)14-13-22-27-28-24(31-22)25(15-4-16-25)20-9-11-21(26)12-10-20/h5-12H,3-4,13-17H2,1-2H3
• InChIKey: LWOBYBFNDSVFPB-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-[(4-ethylphenyl)methyl]-N-methylpropanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[(4-ethylphenyl)methyl]-N-methylpropanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(4-ethylbenzyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8667784
• LogD (pH = 7.4): 4.8667784
• Log P: 4.8667784
• 摩尔折射率: 134.5241 cm^3
• 极化性: 47.058525 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -7.34
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7