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

• ChemBase编号: 419890
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)N(C(C1CC1)C1CC1)C
• Canonical SMILES: O=C(N(C(C1CC1)C1CC1)C)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H26N4O2/c1-26(22(14-6-7-14)15-8-9-15)21(27)11-10-19-24-25-20(28-19)12-16-13-23-18-5-3-2-4-17(16)18/h2-5,13-15,22-23H,6-12H2,1H3
• InChIKey: CFSMBODYBWYOQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.2201107
• 摩尔折射率: 107.7365 cm^3
• 极化性: 41.99641 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.959842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2201102
• LogD (pH = 7.4): 2.2201107

Provided by Chembridge

• Log P: 0.92
• LOG S: -5.42
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1