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

• ChemBase编号: 219736
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCn1cnc2c(c1=O)cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H20N4O2/c26-20(22-11-9-15-13-23-18-7-3-1-5-16(15)18)10-12-25-14-24-19-8-4-2-6-17(19)21(25)27/h1-8,13-14,23H,9-12H2,(H,22,26)
• InChIKey: KLNAJGJUWUQFEE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275646
• PubChem CID: 16409629

理论计算性质

• Acid pKa: 15.406398
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.189639
• LogD (pH = 7.4): 2.1920133
• Log P: 2.1920438
• 摩尔折射率: 105.7531 cm^3
• 极化性: 40.193005 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