3-hydroxy-2-[(2-phenylquinazolin-4-yl)amino]propanoic acid hydrochloride

• ChemBase编号: 189743
• 分子式: C17H16ClN3O3
• 平均质量: 345.78024
• 单一同位素质量: 345.08801907
• SMILES: c1(nc(nc2c1cccc2)c1ccccc1)NC(C(=O)O)CO.Cl
• Canonical SMILES: OCC(C(=O)O)Nc1nc(nc2c1cccc2)c1ccccc1.Cl
• InChI: InChI=1S/C17H15N3O3.ClH/c21-10-14(17(22)23)19-16-12-8-4-5-9-13(12)18-15(20-16)11-6-2-1-3-7-11;/h1-9,14,21H,10H2,(H,22,23)(H,18,19,20);1H
• InChIKey: NHOWHGUCTSFQEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-2-[(2-phenylquinazolin-4-yl)amino]propanoic acid hydrochloride
• IUPAC传统名: 3-hydroxy-2-[(2-phenylquinazolin-4-yl)amino]propanoic acid hydrochloride

登记号

• PubChem SID: 164245653
• PubChem CID: 18558674

理论计算性质

• Acid pKa: 3.8706634
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.3636703
• LogD (pH = 7.4): -0.19474845
• Log P: 1.6862699
• 摩尔折射率: 96.8411 cm^3
• 极化性: 34.110577 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds