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

• ChemBase编号: 319766
• 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)OC)CN(Cc1nc(on1)C(C)C)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C18H22N4O3/c1-11(2)18-20-16(21-25-18)10-22(3)9-13-7-12-8-14(24-4)5-6-15(12)19-17(13)23/h5-8,11H,9-10H2,1-4H3,(H,19,23)
• InChIKey: IZFXWGCXJUUKHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.69

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.072645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4850528
• LogD (pH = 7.4): 2.761943
• Log P: 2.7669108
• 摩尔折射率: 97.9825 cm^3
• 极化性: 35.883698 Å^3
• 极化表面积: 80.49 Å^2