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

• ChemBase编号: 588030
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H24N4O2/c1-13(2)9-10-20-17(24)7-8-18-22-23-19(25-18)11-14-12-21-16-6-4-3-5-15(14)16/h3-6,12-13,21H,7-11H2,1-2H3,(H,20,24)
• InChIKey: QTWUJJRNOKOWNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.192686
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.986431
• LogD (pH = 7.4): 1.9864311
• Log P: 1.9864311
• 摩尔折射率: 97.7078 cm^3
• 极化性: 37.928936 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -4.89
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7