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

• ChemBase编号: 678983
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: n1c(oc(n1)CCC(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C)C1CCCCC1
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)CCc1nnc(o1)C1CCCCC1)C
• InChI: InChI=1S/C21H25FN4O2/c1-26(13-17-12-15-11-16(22)7-8-18(15)23-17)20(27)10-9-19-24-25-21(28-19)14-5-3-2-4-6-14/h7-8,11-12,14,23H,2-6,9-10,13H2,1H3
• InChIKey: BRCPDKCHQJJUPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.722594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6655276
• LogD (pH = 7.4): 2.6655276
• Log P: 2.6655276
• 摩尔折射率: 105.3691 cm^3
• 极化性: 40.54897 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -6.16
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6