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

• ChemBase编号: 776074
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN(Cc1nc(no1)C1CC1)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN(Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C18H20N4O3/c1-22(10-16-20-17(21-25-16)11-3-4-11)9-13-7-12-8-14(24-2)5-6-15(12)19-18(13)23/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,23)
• InChIKey: PWVVQZAKPRKKAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.072642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5362775
• LogD (pH = 7.4): 2.2711904
• Log P: 2.2964766
• 摩尔折射率: 96.1803 cm^3
• 极化性: 35.16293 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: 1.44
• LOG S: -2.91
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6