3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide

• ChemBase编号: 645149
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1nc(oc1CCC1CCCCC1)CCC(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: O=C(N(Cc1ncc[nH]1)C)CCc1nnc(o1)CCC1CCCCC1
• InChI: InChI=1S/C18H27N5O2/c1-23(13-15-19-11-12-20-15)18(24)10-9-17-22-21-16(25-17)8-7-14-5-3-2-4-6-14/h11-12,14H,2-10,13H2,1H3,(H,19,20)
• InChIKey: MGIBVRNMDMFBDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide
• IUPAC传统名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide
• 别名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide

理论计算性质

Provided by Chembridge

• LOG S: -4.26
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 0.41

JChem

• 摩尔折射率: 95.6466 cm^3
• 极化性: 36.21486 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.607375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46154004
• LogD (pH = 7.4): 1.067207
• Log P: 1.0919292