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

• ChemBase编号: 315076
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)N(Cc1sccc1)C
• Canonical SMILES: O=C(N(Cc1cccs1)C)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H20N4O2S/c1-24(13-15-5-4-10-27-15)20(25)9-8-18-22-23-19(26-18)11-14-12-21-17-7-3-2-6-16(14)17/h2-7,10,12,21H,8-9,11,13H2,1H3
• InChIKey: DWCVOQCZJDBASB-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-methyl-N-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(thiophen-2-ylmethyl)propanamide
• 别名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-thienylmethyl)propanamide

理论计算性质

Provided by Chembridge

• Log P: 1.07
• LOG S: -5.28
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 105.6848 cm^3
• 极化性: 40.649788 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
• Acid pKa: 15.959842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2365434
• LogD (pH = 7.4): 2.2365437
• Log P: 2.2365437