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

• ChemBase编号: 473747
• 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(Cc1cscc1)C
• Canonical SMILES: O=C(N(Cc1cscc1)C)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H20N4O2S/c1-24(12-14-8-9-27-13-14)20(25)7-6-18-22-23-19(26-18)10-15-11-21-17-5-3-2-4-16(15)17/h2-5,8-9,11,13,21H,6-7,10,12H2,1H3
• InChIKey: GXBZQNUAZJSIJB-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-3-ylmethyl)propanamide
• IUPAC传统名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide
• 别名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.959842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.104104
• LogD (pH = 7.4): 2.104104
• Log P: 2.104104
• 摩尔折射率: 105.9007 cm^3
• 极化性: 40.647118 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: 1.07
• LOG S: -5.34
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7