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

• ChemBase编号: 481372
• 分子式: C24H24ClN5O2
• 平均质量: 449.93266
• 单一同位素质量: 449.16185271
• SMILES: c1(nnc(o1)CCC(=O)N(Cc1nc2c([nH]1)cccc2)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)c1nnc(o1)CCC(=O)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C24H24ClN5O2/c1-30(15-20-26-18-5-2-3-6-19(18)27-20)22(31)12-11-21-28-29-23(32-21)24(13-4-14-24)16-7-9-17(25)10-8-16/h2-3,5-10H,4,11-15H2,1H3,(H,26,27)
• InChIKey: PRCRDACOOJGLSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.469392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1437163
• LogD (pH = 7.4): 3.266346
• Log P: 3.2682128
• 摩尔折射率: 133.1194 cm^3
• 极化性: 47.770443 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -6.81
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7