N-[2-(1H-indol-3-yl)ethyl]-3-methyl-6-(propan-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 223018
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12c(c(cc(n1)C(C)C)C(=O)NCCc1c[nH]c3c1cccc3)c(no2)C
• Canonical SMILES: O=C(c1cc(nc2c1c(C)no2)C(C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H22N4O2/c1-12(2)18-10-16(19-13(3)25-27-21(19)24-18)20(26)22-9-8-14-11-23-17-7-5-4-6-15(14)17/h4-7,10-12,23H,8-9H2,1-3H3,(H,22,26)
• InChIKey: ZOMVHYMSDGBUIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-3-methyl-6-(propan-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-6-isopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

登记号

• PubChem SID: 164278928
• PubChem CID: 45490639

理论计算性质

• Acid pKa: 13.940004
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.198932
• LogD (pH = 7.4): 3.1989338
• Log P: 3.1989338
• 摩尔折射率: 104.437 cm^3
• 极化性: 40.80379 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5
• 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