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

• ChemBase编号: 517728
• 分子式: C23H21F3N4O2
• 平均质量: 442.4336496
• 单一同位素质量: 442.16166059
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C23H21F3N4O2/c24-23(25,26)18-6-3-4-16(14-18)15-22-29-28-21(32-22)9-8-20(31)27-11-13-30-12-10-17-5-1-2-7-19(17)30/h1-7,10,12,14H,8-9,11,13,15H2,(H,27,31)
• InChIKey: RIQQGJYWUWHCHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-3-{5-[3-(trifluoromethyl)benzyl]-1,3,4-oxadiazol-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.149294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2787583
• LogD (pH = 7.4): 3.2787585
• Log P: 3.2787585
• 摩尔折射率: 114.245 cm^3
• 极化性: 42.992584 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -7.34
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 8