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

• ChemBase编号: 224514
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCNC(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCCn1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C22H22N4O2/c1-15-25-20-9-5-3-7-18(20)22(28)26(15)13-12-23-21(27)11-10-16-14-24-19-8-4-2-6-17(16)19/h2-9,14,24H,10-13H2,1H3,(H,23,27)
• InChIKey: CRMCDFMBHXIZDG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280424
• PubChem CID: 52905018

理论计算性质

• Acid pKa: 15.427713
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3933702
• LogD (pH = 7.4): 2.3966084
• Log P: 2.3966498
• 摩尔折射率: 110.0896 cm^3
• 极化性: 42.036617 Å^3
• 极化表面积: 77.56 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