6,7-dimethoxy-3-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 475429
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(c(=O)[nH]c2c(c1)cc(c(c2)OC)OC)CN(Cc1nc(on1)C)C
• Canonical SMILES: COc1cc2cc(CN(Cc3noc(n3)C)C)c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C17H20N4O4/c1-10-18-16(20-25-10)9-21(2)8-12-5-11-6-14(23-3)15(24-4)7-13(11)19-17(12)22/h5-7H,8-9H2,1-4H3,(H,19,22)
• InChIKey: MFOMHNUKZUOXIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-3-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6,7-dimethoxy-3-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-1H-quinolin-2-one
• 别名: 6,7-dimethoxy-3-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.651165
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0885876
• LogD (pH = 7.4): 1.3798699
• Log P: 1.3851953
• 摩尔折射率: 95.2443 cm^3
• 极化性: 34.7559 Å^3
• 极化表面积: 89.72 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: 7
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.13
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 6