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

• ChemBase编号: 496604
• 分子式: C25H24N4O2S
• 平均质量: 444.54866
• 单一同位素质量: 444.16199703
• SMILES: c1(sc2c(c1)cccc2)CN(C(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(N(Cc1cc2c(s1)cccc2)C)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H24N4O2S/c1-29(16-19-14-17-6-2-5-9-22(17)32-19)25(30)13-12-24-28-27-23(31-24)11-10-18-15-26-21-8-4-3-7-20(18)21/h2-9,14-15,26H,10-13,16H2,1H3
• InChIKey: FXXADLJHUIWQJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide
• 别名: N-(1-benzothien-2-ylmethyl)-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-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): 3.776695
• LogD (pH = 7.4): 3.776695
• Log P: 3.776695
• 摩尔折射率: 126.5201 cm^3
• 极化性: 49.938946 Å^3
• 极化表面积: 75.02 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: 1
• Log P: 2.83
• LOG S: -7.09
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 8