N-{[(1H-indol-6-yl)carbamoyl]methyl}-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 222959
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCC(=O)Nc1cc2[nH]ccc2cc1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCC(=O)Nc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C20H17N5O3/c26-18(24-14-6-5-13-7-8-21-17(13)9-14)10-22-19(27)11-25-12-23-16-4-2-1-3-15(16)20(25)28/h1-9,12,21H,10-11H2,(H,22,27)(H,24,26)
• InChIKey: GIYPATWELLSWDY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278869
• PubChem CID: 45490602

理论计算性质

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.27543
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8530442
• LogD (pH = 7.4): 0.8541623
• Log P: 0.8541818
• 摩尔折射率: 106.048 cm^3
• 极化性: 39.5499 Å^3
• 极化表面积: 106.66 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds