2-(6-hydroxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)-N-(1H-indol-6-yl)acetamide

• ChemBase编号: 225861
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)O)CC(=O)Nc1cc2[nH]ccc2cc1
• Canonical SMILES: O=C(Cn1c(C)nc2c(c1=O)cc(cc2)O)Nc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C19H16N4O3/c1-11-21-16-5-4-14(24)9-15(16)19(26)23(11)10-18(25)22-13-3-2-12-6-7-20-17(12)8-13/h2-9,20,24H,10H2,1H3,(H,22,25)
• InChIKey: AXFWRAGCSAIYLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-hydroxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)-N-(1H-indol-6-yl)acetamide
• IUPAC传统名: 2-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)-N-(1H-indol-6-yl)acetamide

登记号

• PubChem SID: 164281771
• PubChem CID: 71691876

理论计算性质

• Acid pKa: 8.650472
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6984015
• LogD (pH = 7.4): 1.6810132
• Log P: 1.7045984
• 摩尔折射率: 99.7159 cm^3
• 极化性: 37.09859 Å^3
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 3
• 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