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

• ChemBase编号: 361522
• 分子式: C17H13F3N2O3
• 平均质量: 350.2919296
• 单一同位素质量: 350.08782695
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)Cc1c(c(c(cc1)F)F)F
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C17H13F3N2O3/c1-24-13-5-10-12(6-14(13)25-2)21-8-22(17(10)23)7-9-3-4-11(18)16(20)15(9)19/h3-6,8H,7H2,1-2H3
• InChIKey: BKEOHUIPWKSCDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7853875
• LogD (pH = 7.4): 2.785651
• Log P: 2.7856543
• 摩尔折射率: 85.9843 cm^3
• 极化性: 30.700224 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: 2.72
• LOG S: -4.08
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 4