6,7-dimethoxy-3-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 540650
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)C1C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)C1C(=O)Nc2c1cc(C)cc2
• InChI: InChI=1S/C19H17N3O4/c1-10-4-5-13-11(6-10)17(18(23)21-13)22-9-20-14-8-16(26-3)15(25-2)7-12(14)19(22)24/h4-9,17H,1-3H3,(H,21,23)
• InChIKey: YUWSLKCBYOZVML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-3-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6,7-dimethoxy-3-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)quinazolin-4-one
• 别名: 6,7-dimethoxy-3-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 12.705331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0217395
• LogD (pH = 7.4): 2.0219605
• Log P: 2.0219655
• 摩尔折射率: 98.4255 cm^3
• 极化性: 35.558937 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.42
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3