3-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase编号: 205398
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: n1(c(=O)c2c([nH]c1=O)cc(c(c2)OC)OC)CCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cc2[nH]c(=O)n(c(=O)c2cc1OC)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N3O4/c1-26-17-9-14-16(10-18(17)27-2)22-20(25)23(19(14)24)8-7-12-11-21-15-6-4-3-5-13(12)15/h3-6,9-11,21H,7-8H2,1-2H3,(H,22,25)
• InChIKey: VPGVRQMXYOJKSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC传统名: 3-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione

登记号

• PubChem SID: 164261308
• PubChem CID: 1772965

理论计算性质

• Acid pKa: 11.445369
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.417177
• LogD (pH = 7.4): 3.4171402
• Log P: 3.4171774
• 摩尔折射率: 102.0533 cm^3
• 极化性: 38.981544 Å^3
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 5
• 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