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

• ChemBase编号: 221659
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)[nH]1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H16N4O2/c24-18-14-6-2-4-8-16(14)22-17(23-18)19(25)20-10-9-12-11-21-15-7-3-1-5-13(12)15/h1-8,11,21H,9-10H2,(H,20,25)(H,22,23,24)
• InChIKey: WPCYZUBSFXILMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide

登记号

• PubChem SID: 164277569
• PubChem CID: 17714688

理论计算性质

• Acid pKa: 7.7959723
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2597215
• LogD (pH = 7.4): 2.1344306
• Log P: 2.2616644
• 摩尔折射率: 96.3578 cm^3
• 极化性: 36.505043 Å^3
• 极化表面积: 86.35 Å^2
• 可自由旋转的化学键: 4
• 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