N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-[4-(propan-2-yloxy)phenyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 220557
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: n1c(onc1c1ccc(OC(C)C)cc1)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1onc(n1)c1ccc(cc1)OC(C)C)c[nH]2
• InChI: InChI=1S/C23H24N4O4/c1-14(2)30-17-6-4-15(5-7-17)21-26-23(31-27-21)22(28)24-11-10-16-13-25-20-9-8-18(29-3)12-19(16)20/h4-9,12-14,25H,10-11H2,1-3H3,(H,24,28)
• InChIKey: OYOFHBNOGSBJOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-[4-(propan-2-yloxy)phenyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-(4-isopropoxyphenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide

登记号

• PubChem SID: 164276467
• PubChem CID: 42506548

理论计算性质

• Acid pKa: 12.293427
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0440736
• LogD (pH = 7.4): 4.0440683
• Log P: 4.0440736
• 摩尔折射率: 128.0854 cm^3
• 极化性: 45.75244 Å^3
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds