6-(4-methoxy-3,5-dimethylphenyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 823694
• 分子式: C17H16N2O2
• 平均质量: 280.32114
• 单一同位素质量: 280.12117776
• SMILES: c12c(=O)[nH]cnc2ccc(c1)c1cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)c1ccc2c(c1)c(=O)[nH]cn2
• InChI: InChI=1S/C17H16N2O2/c1-10-6-13(7-11(2)16(10)21-3)12-4-5-15-14(8-12)17(20)19-9-18-15/h4-9H,1-3H3,(H,18,19,20)
• InChIKey: MPGQQRNTXLKPEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxy-3,5-dimethylphenyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6-(4-methoxy-3,5-dimethylphenyl)-3H-quinazolin-4-one
• 别名: 6-(4-methoxy-3,5-dimethylphenyl)quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 10.200688
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2377796
• LogD (pH = 7.4): 3.2405987
• Log P: 3.2411387
• 摩尔折射率: 84.5812 cm^3
• 极化性: 31.980225 Å^3
• 极化表面积: 50.69 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: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.03
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 2