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

• ChemBase编号: 347418
• 分子式: C24H22N4O2S
• 平均质量: 430.52208
• 单一同位素质量: 430.14634696
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: O=C(N(Cc1cc2c(s1)cccc2)C)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H22N4O2S/c1-28(15-18-12-16-6-2-5-9-21(16)31-18)24(29)11-10-22-26-27-23(30-22)13-17-14-25-20-8-4-3-7-19(17)20/h2-9,12,14,25H,10-11,13,15H2,1H3
• InChIKey: ICYZPQKJVKIKKG-UHFFFAOYSA-N

名称和登记号

名称

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

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): 3.3321264
• LogD (pH = 7.4): 3.3321264
• Log P: 3.3321264
• 摩尔折射率: 121.9191 cm^3
• 极化性: 48.171326 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: 2.45
• LOG S: -6.58
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7