3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

• ChemBase编号: 222559
• 分子式: C23H27N3O6
• 平均质量: 441.47698
• 单一同位素质量: 441.1899856
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)CCn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C23H27N3O6/c1-29-18-6-5-15(11-19(18)30-2)7-9-24-22(27)8-10-26-14-25-17-13-21(32-4)20(31-3)12-16(17)23(26)28/h5-6,11-14H,7-10H2,1-4H3,(H,24,27)
• InChIKey: XFTRAFFJNSXZQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
• IUPAC传统名: 3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

登记号

• PubChem SID: 164278469
• PubChem CID: 39378227

理论计算性质

• Acid pKa: 14.756953
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4615833
• LogD (pH = 7.4): 1.4625838
• Log P: 1.4625967
• 摩尔折射率: 120.5194 cm^3
• 极化性: 45.11717 Å^3
• 极化表面积: 98.69 Å^2
• 可自由旋转的化学键: 10
• 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