8-methoxy-3-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 736659
• 分子式: C18H15N3O3
• 平均质量: 321.33
• 单一同位素质量: 321.11134136
• SMILES: n1(c(=O)c2c(nc1)c(OC)ccc2)C1C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: COc1cccc2c1ncn(c2=O)C1C(=O)Nc2c1cc(C)cc2
• InChI: InChI=1S/C18H15N3O3/c1-10-6-7-13-12(8-10)16(17(22)20-13)21-9-19-15-11(18(21)23)4-3-5-14(15)24-2/h3-9,16H,1-2H3,(H,20,22)
• InChIKey: GAMJMAXSZIKOFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-3-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 8-methoxy-3-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)quinazolin-4-one
• 别名: 8-methoxy-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: 12.704696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.179629
• LogD (pH = 7.4): 2.1796346
• Log P: 2.1796367
• 摩尔折射率: 91.9623 cm^3
• 极化性: 33.022247 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.28
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 2