6-ethoxy-3-({methyl[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 647710
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN(C(c1nc(no1)C)C)C
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN(C(c1onc(n1)C)C)C
• InChI: InChI=1S/C18H22N4O3/c1-5-24-15-6-7-16-13(9-15)8-14(17(23)20-16)10-22(4)11(2)18-19-12(3)21-25-18/h6-9,11H,5,10H2,1-4H3,(H,20,23)
• InChIKey: FXSNDOLRNKESLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-3-({methyl[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-ethoxy-3-({methyl[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino}methyl)-1H-quinolin-2-one
• 别名: 6-ethoxy-3-({methyl[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.065126
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4526687
• LogD (pH = 7.4): 2.4085267
• Log P: 2.4555593
• 摩尔折射率: 98.0236 cm^3
• 极化性: 35.883465 Å^3
• 极化表面积: 80.49 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: 2.34
• LOG S: -3.69
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6