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

• ChemBase编号: 225550
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)O)CC(=O)Nc1c2ccn(c2ccc1)C
• Canonical SMILES: O=C(Nc1cccc2c1ccn2C)Cn1c(C)nc2c(c1=O)cc(cc2)O
• InChI: InChI=1S/C20H18N4O3/c1-12-21-17-7-6-13(25)10-15(17)20(27)24(12)11-19(26)22-16-4-3-5-18-14(16)8-9-23(18)2/h3-10,25H,11H2,1-2H3,(H,22,26)
• InChIKey: QGVZVIQICSXTBW-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-(1-methyl-1H-indol-4-yl)acetamide
• IUPAC传统名: 2-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)-N-(1-methylindol-4-yl)acetamide

登记号

• PubChem SID: 164281460
• PubChem CID: 71753338

理论计算性质

• Acid pKa: 8.65044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9220775
• LogD (pH = 7.4): 1.9046876
• Log P: 1.9282745
• 摩尔折射率: 104.6126 cm^3
• 极化性: 38.861187 Å^3
• 极化表面积: 86.93 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