N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 529484
• 分子式: C18H16N4O4
• 平均质量: 352.34404
• 单一同位素质量: 352.11715501
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCc1nc(on1)c1occc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C18H16N4O4/c1-22-13-6-5-12(24-2)8-11(13)9-14(22)17(23)19-10-16-20-18(26-21-16)15-4-3-7-25-15/h3-9H,10H2,1-2H3,(H,19,23)
• InChIKey: MTLGGAJAPXTHMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.528868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1443875
• LogD (pH = 7.4): 2.1443875
• Log P: 2.1443875
• 摩尔折射率: 104.5889 cm^3
• 极化性: 36.370472 Å^3
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.96
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5