4-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]morpholine-2-carboxylic acid dihydrochloride

• ChemBase编号: 283392
• 分子式: C14H17Cl2N3O4
• 平均质量: 362.20848
• 单一同位素质量: 361.0596114
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN1CC(C(=O)O)OCC1.Cl.Cl
• Canonical SMILES: OC(=O)C1OCCN(C1)Cc1nc2ccccc2c(=O)[nH]1.Cl.Cl
• InChI: InChI=1S/C14H15N3O4.2ClH/c18-13-9-3-1-2-4-10(9)15-12(16-13)8-17-5-6-21-11(7-17)14(19)20;;/h1-4,11H,5-8H2,(H,19,20)(H,15,16,18);2*1H
• InChIKey: BRBHYLJANKBFPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]morpholine-2-carboxylic acid dihydrochloride
• IUPAC传统名: 4-[(4-oxo-3H-quinazolin-2-yl)methyl]morpholine-2-carboxylic acid dihydrochloride
• 别名: 4-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]morpholine-2-carboxylic acid dihydrochloride

登记号

• MDL号: MFCD20501997
• PubChem SID: 180668923
• PubChem CID: 54595754

理论计算性质

• Acid pKa: 2.3353877
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4006097
• LogD (pH = 7.4): -3.343052
• Log P: -1.5450885
• 摩尔折射率: 75.7233 cm^3
• 极化性: 28.118937 Å^3
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 224 - 226°C
• 疏水性(logP): -2.621

产品相关信息

• 纯度: 95%