3-(4-oxo-3,4-dihydroquinazolin-3-yl)propyl 3,4,5-trimethoxybenzoate

• ChemBase编号: 223101
• 分子式: C21H22N2O6
• 平均质量: 398.40918
• 单一同位素质量: 398.14778643
• SMILES: c1(=O)n(cnc2c1cccc2)CCCOC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)OCCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H22N2O6/c1-26-17-11-14(12-18(27-2)19(17)28-3)21(25)29-10-6-9-23-13-22-16-8-5-4-7-15(16)20(23)24/h4-5,7-8,11-13H,6,9-10H2,1-3H3
• InChIKey: XHZKHUKJIZTVIC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279011
• PubChem CID: 30338492

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3384798
• LogD (pH = 7.4): 2.3405354
• Log P: 2.3405616
• 摩尔折射率: 108.1654 cm^3
• 极化性: 40.28941 Å^3
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 9
• 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