3-[(2,3-difluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroquinazolin-4-one

• ChemBase编号: 333087
• 分子式: C17H14F2N2O3
• 平均质量: 332.3014664
• 单一同位素质量: 332.09724876
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)Cc1c(c(F)ccc1)F
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C17H14F2N2O3/c1-23-14-6-11-13(7-15(14)24-2)20-9-21(17(11)22)8-10-4-3-5-12(18)16(10)19/h3-7,9H,8H2,1-2H3
• InChIKey: USGGVNQNHJQHNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-difluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[(2,3-difluorophenyl)methyl]-6,7-dimethoxyquinazolin-4-one
• 别名: 3-(2,3-difluorobenzyl)-6,7-dimethoxyquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6426675
• LogD (pH = 7.4): 2.6429486
• Log P: 2.6429522
• 摩尔折射率: 85.7679 cm^3
• 极化性: 30.90455 Å^3
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.88
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 4