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

• ChemBase编号: 731083
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C19H22N4O4/c1-23-14-6-5-13(25-2)10-12(14)11-15(23)18(24)20-8-7-17-21-19(27-22-17)16-4-3-9-26-16/h5-6,10-11,16H,3-4,7-9H2,1-2H3,(H,20,24)
• InChIKey: FGLVEQYVIVIOSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.985005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7564474
• LogD (pH = 7.4): 1.7564476
• Log P: 1.7564476
• 摩尔折射率: 99.9762 cm^3
• 极化性: 38.384975 Å^3
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.44
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6