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

• ChemBase编号: 228021
• 分子式: C24H26N4O4
• 平均质量: 434.48764
• 单一同位素质量: 434.19540533
• SMILES: c1(=O)c2c(nc(n1CCNC(=O)CCc1c[nH]c3c1cccc3)C)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)CCNC(=O)CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C24H26N4O4/c1-15-27-20-13-22(32-3)21(31-2)12-18(20)24(30)28(15)11-10-25-23(29)9-8-16-14-26-19-7-5-4-6-17(16)19/h4-7,12-14,26H,8-11H2,1-3H3,(H,25,29)
• InChIKey: IRDOZRHMAIOFBO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283931
• PubChem CID: 71755140

理论计算性质

• Acid pKa: 15.122404
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0798917
• LogD (pH = 7.4): 2.0812895
• Log P: 2.0813074
• 摩尔折射率: 123.016 cm^3
• 极化性: 47.066845 Å^3
• 极化表面积: 96.02 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