2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl 3,4,5-trimethoxybenzoate

• ChemBase编号: 223055
• 分子式: C21H22N2O6
• 平均质量: 398.40918
• 单一同位素质量: 398.14778643
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCOC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)OCCn1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C21H22N2O6/c1-13-22-16-8-6-5-7-15(16)20(24)23(13)9-10-29-21(25)14-11-17(26-2)19(28-4)18(12-14)27-3/h5-8,11-12H,9-10H2,1-4H3
• InChIKey: PBQSJPFRQGGODZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl 3,4,5-trimethoxybenzoate
• IUPAC传统名: 2-(2-methyl-4-oxoquinazolin-3-yl)ethyl 3,4,5-trimethoxybenzoate

登记号

• PubChem SID: 164278965
• PubChem CID: 30339014

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3265617
• LogD (pH = 7.4): 2.329266
• Log P: 2.3293006
• 摩尔折射率: 107.7905 cm^3
• 极化性: 40.28914 Å^3
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds