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

• ChemBase编号: 560973
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)N(Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C24H26N4O2/c1-17-7-9-18(10-8-17)16-28(2)24(29)14-13-23-27-26-22(30-23)12-11-19-15-25-21-6-4-3-5-20(19)21/h3-10,15,25H,11-14,16H2,1-2H3
• InChIKey: VLCYAHULCJUNCL-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-[(4-methylphenyl)methyl]propanamide
• IUPAC传统名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-[(4-methylphenyl)methyl]propanamide
• 别名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(4-methylbenzyl)propanamide

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): 3.2816522
• LogD (pH = 7.4): 3.2816522
• Log P: 3.2816522
• 摩尔折射率: 118.4371 cm^3
• 极化性: 45.53582 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: 1.84
• LOG S: -6.43
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 8