2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 221398
• 分子式: C23H24N4O5
• 平均质量: 436.46046
• 单一同位素质量: 436.17466989
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cn1cnc3c(c1=O)cc(c(c3)OC)OC)c[nH]2
• InChI: InChI=1S/C23H24N4O5/c1-30-15-4-5-18-16(8-15)14(11-25-18)6-7-24-22(28)12-27-13-26-19-10-21(32-3)20(31-2)9-17(19)23(27)29/h4-5,8-11,13,25H,6-7,12H2,1-3H3,(H,24,28)
• InChIKey: CNZSXLBJAKLVAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164277308
• PubChem CID: 29147258

理论计算性质

• Acid pKa: 14.721185
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4815037
• LogD (pH = 7.4): 1.4820106
• Log P: 1.4820172
• 摩尔折射率: 120.4433 cm^3
• 极化性: 45.91351 Å^3
• 极化表面积: 105.25 Å^2
• 可自由旋转的化学键: 8
• 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