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

• ChemBase编号: 611650
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N(CCc1nc(on1)C(C)C)C
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N(CCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C19H24N4O3/c1-11(2)18-21-16(22-26-18)8-9-23(4)19(24)17-12(3)14-10-13(25-5)6-7-15(14)20-17/h6-7,10-11,20H,8-9H2,1-5H3
• InChIKey: MHLHYZFPLZKFRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.798587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1216705
• LogD (pH = 7.4): 3.1216702
• Log P: 3.1216705
• 摩尔折射率: 100.4791 cm^3
• 极化性: 38.325592 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.46
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6