3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(propan-2-yl)propanamide

• ChemBase编号: 531878
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)N(C(C)C)C
• Canonical SMILES: CC(N(C(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2)C)C
• InChI: InChI=1S/C19H24N4O2/c1-13(2)23(3)19(24)11-10-18-22-21-17(25-18)9-8-14-12-20-16-7-5-4-6-15(14)16/h4-7,12-13,20H,8-11H2,1-3H3
• InChIKey: AZCSUVSCWHBMLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(propan-2-yl)propanamide
• IUPAC传统名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-isopropyl-N-methylpropanamide
• 别名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-isopropyl-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 17.13493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8171406
• LogD (pH = 7.4): 1.8171407
• Log P: 1.8171407
• 摩尔折射率: 97.9507 cm^3
• 极化性: 37.853226 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -4.63
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6