6-(8-methoxy-2-methylquinolin-5-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 736171
• 分子式: C16H15N3O2
• 平均质量: 281.3092
• 单一同位素质量: 281.11642674
• SMILES: n1n(c(=O)ccc1c1c2c(nc(cc2)C)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C16H15N3O2/c1-10-4-5-12-11(6-8-14(21-3)16(12)17-10)13-7-9-15(20)19(2)18-13/h4-9H,1-3H3
• InChIKey: UEMAKRLHGLTTSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(8-methoxy-2-methylquinolin-5-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-(8-methoxy-2-methylquinolin-5-yl)-2-methylpyridazin-3-one
• 别名: 6-(8-methoxy-2-methylquinolin-5-yl)-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• LogD (pH = 5.5): 1.7144762
• LogD (pH = 7.4): 1.7149067
• Log P: 1.7149122
• 摩尔折射率: 80.5761 cm^3
• 极化性: 31.39177 Å^3
• 极化表面积: 54.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 1.08
• LOG S: -2.17
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0