3-(furan-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase编号: 188986
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: N1(C(=O)c2c(NC1c1cc(c(c(c1)OC)OC)OC)cccc2)Cc1occc1
• Canonical SMILES: COc1c(OC)cc(cc1OC)C1Nc2ccccc2C(=O)N1Cc1ccco1
• InChI: InChI=1S/C22H22N2O5/c1-26-18-11-14(12-19(27-2)20(18)28-3)21-23-17-9-5-4-8-16(17)22(25)24(21)13-15-7-6-10-29-15/h4-12,21,23H,13H2,1-3H3
• InChIKey: XQMVJYCOADUHRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC传统名: 3-(furan-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one

登记号

• PubChem SID: 164244896
• PubChem CID: 2887878

理论计算性质

• Acid pKa: 12.421695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5845485
• LogD (pH = 7.4): 3.5845447
• Log P: 3.5845485
• 摩尔折射率: 108.8979 cm^3
• 极化性: 40.878704 Å^3
• 极化表面积: 73.17 Å^2
• 可自由旋转的化学键: 6
• 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