5-({[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 589390
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(nc(on1)CNCc1nc2c(c(c1)O)c(ccc2C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CNCc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C17H19N5O3/c1-9-4-5-10(2)15-14(9)12(23)6-11(20-15)7-19-8-13-21-16(22-25-13)17(24)18-3/h4-6,19H,7-8H2,1-3H3,(H,18,24)(H,20,23)
• InChIKey: UTBCEUIDBKEADV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-({[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-({[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.353045
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8648008
• LogD (pH = 7.4): 1.9532677
• Log P: 1.9550227
• 摩尔折射率: 92.9601 cm^3
• 极化性: 35.682026 Å^3
• 极化表面积: 113.17 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: 7
• 质子供体: 3
• Log P: 1.97
• LOG S: -3.37
• 极化表面积: 113.17 Å^2
• 可自由旋转的化学键: 5