N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide

• ChemBase编号: 218328
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCCn1cnc3c(c1=O)cccc3)c[nH]2
• InChI: InChI=1S/C23H24N4O3/c1-30-17-8-9-21-19(13-17)16(14-25-21)10-11-24-22(28)7-4-12-27-15-26-20-6-3-2-5-18(20)23(27)29/h2-3,5-6,8-9,13-15,25H,4,7,10-12H2,1H3,(H,24,28)
• InChIKey: DNTUBLRBDJNUKZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274238
• PubChem CID: 16408299

理论计算性质

• Acid pKa: 15.347153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3209746
• LogD (pH = 7.4): 2.3230076
• Log P: 2.3230336
• 摩尔折射率: 116.9713 cm^3
• 极化性: 44.5469 Å^3
• 极化表面积: 86.79 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