N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-methylpropanamide

• ChemBase编号: 593944
• 分子式: C20H24ClN5O2
• 平均质量: 401.88986
• 单一同位素质量: 401.16185271
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CN(C(=O)CCc1oc(nn1)C1CCCCC1)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)CCc1nnc(o1)C1CCCCC1)C
• InChI: InChI=1S/C20H24ClN5O2/c1-26(12-17-22-15-8-7-14(21)11-16(15)23-17)19(27)10-9-18-24-25-20(28-18)13-5-3-2-4-6-13/h7-8,11,13H,2-6,9-10,12H2,1H3,(H,22,23)
• InChIKey: RJYUUZJRWKWORS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-methylpropanamide
• IUPAC传统名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-methylpropanamide
• 别名: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.368145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3875537
• LogD (pH = 7.4): 2.4663782
• Log P: 2.467532
• 摩尔折射率: 107.231 cm^3
• 极化性: 41.88727 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -5.78
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6