3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(furan-2-yl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 194631
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: n1(c(nc2c(c1=O)cccc2)c1occc1)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(nc2c(c1=O)cccc2)c1ccco1
• InChI: InChI=1S/C22H20N2O4/c1-26-18-10-9-15(14-20(18)27-2)11-12-24-21(19-8-5-13-28-19)23-17-7-4-3-6-16(17)22(24)25/h3-10,13-14H,11-12H2,1-2H3
• InChIKey: XMWKORYXMOLOHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(furan-2-yl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(furan-2-yl)quinazolin-4-one

登记号

• PubChem SID: 164250541
• PubChem CID: 1076035

理论计算性质

• LogD (pH = 7.4): 3.6093295
• Log P: 3.6093295
• 摩尔折射率: 107.642 cm^3
• 极化性: 39.748516 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6093252

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds