7-chloro-N-ethyl-4-hydroxy-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-3-carboxamide

• ChemBase编号: 423189
• 分子式: C17H17ClN4O4
• 平均质量: 376.79428
• 单一同位素质量: 376.09383272
• SMILES: c1(C(=O)N(Cc2nc(no2)COC)CC)c(c2c(nc1)cc(cc2)Cl)O
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1cnc2c(c1O)ccc(c2)Cl)CC
• InChI: InChI=1S/C17H17ClN4O4/c1-3-22(8-15-20-14(9-25-2)21-26-15)17(24)12-7-19-13-6-10(18)4-5-11(13)16(12)23/h4-7H,3,8-9H2,1-2H3,(H,19,23)
• InChIKey: XUKHKTHRYJRGCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-ethyl-4-hydroxy-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-3-carboxamide
• IUPAC传统名: 7-chloro-N-ethyl-4-hydroxy-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-3-carboxamide
• 别名: 7-chloro-N-ethyl-4-hydroxy-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-3-carboxamide

理论计算性质

JChem

• 摩尔折射率: 96.0189 cm^3
• 极化性: 36.928383 Å^3
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.877933
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6556828
• LogD (pH = 7.4): 2.6421285
• Log P: 2.6558774

Provided by Chembridge

• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.53