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

• ChemBase编号: 225623
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)O)CC(=O)Nc1c2c(n(cc2)C(C)C)ccc1
• Canonical SMILES: O=C(Cn1c(C)nc2c(c1=O)cc(cc2)O)Nc1cccc2c1ccn2C(C)C
• InChI: InChI=1S/C22H22N4O3/c1-13(2)25-10-9-16-18(5-4-6-20(16)25)24-21(28)12-26-14(3)23-19-8-7-15(27)11-17(19)22(26)29/h4-11,13,27H,12H2,1-3H3,(H,24,28)
• InChIKey: YYKLQEHESJIRBN-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-(propan-2-yl)-1H-indol-4-yl]acetamide
• IUPAC传统名: 2-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)-N-(1-isopropylindol-4-yl)acetamide

登记号

• PubChem SID: 164281533
• PubChem CID: 71753404

理论计算性质

• Acid pKa: 8.65044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6954606
• LogD (pH = 7.4): 2.6780705
• Log P: 2.7016575
• 摩尔折射率: 113.78 cm^3
• 极化性: 42.54319 Å^3
• 极化表面积: 86.93 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