3-[(2,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroquinazolin-4-one

• ChemBase编号: 710506
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)Cn1cnc2c(c1=O)cc(c(c2)OC)OC)OC
• InChI: InChI=1S/C19H20N2O5/c1-23-13-5-6-16(24-2)12(7-13)10-21-11-20-15-9-18(26-4)17(25-3)8-14(15)19(21)22/h5-9,11H,10H2,1-4H3
• InChIKey: SGKGJTFYIZFVDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[(2,5-dimethoxyphenyl)methyl]-6,7-dimethoxyquinazolin-4-one
• 别名: 3-(2,5-dimethoxybenzyl)-6,7-dimethoxyquinazolin-4(3H)-one

理论计算性质

Provided by Chembridge

• Log P: 2.44
• LOG S: -3.88
• 极化表面积: 71.81 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 98.2615 cm^3
• 极化性: 36.517006 Å^3
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0418384
• LogD (pH = 7.4): 2.0422013
• Log P: 2.0422058