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

• ChemBase编号: 370776
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: C1(NC(=O)CCc2nnc(o2)Cc2c[nH]c3c2cccc3)(CC1)c1ccccc1
• Canonical SMILES: O=C(NC1(CC1)c1ccccc1)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H22N4O2/c28-20(25-23(12-13-23)17-6-2-1-3-7-17)10-11-21-26-27-22(29-21)14-16-15-24-19-9-5-4-8-18(16)19/h1-9,15,24H,10-14H2,(H,25,28)
• InChIKey: ACFZEUAISRXHBC-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-(1-phenylcyclopropyl)propanamide
• IUPAC传统名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(1-phenylcyclopropyl)propanamide
• 别名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(1-phenylcyclopropyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.470471
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4893193
• LogD (pH = 7.4): 2.489319
• Log P: 2.4893193
• 摩尔折射率: 110.999 cm^3
• 极化性: 43.113228 Å^3
• 极化表面积: 83.81 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: 2
• Log P: 1.29
• LOG S: -5.83
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7