N-(2-hydroxy-2-phenylethyl)-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide

• ChemBase编号: 218473
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)NCC(c1ccccc1)O
• Canonical SMILES: O=C(CCn1cnc2c(c1=O)cccc2)NCC(c1ccccc1)O
• InChI: InChI=1S/C19H19N3O3/c23-17(14-6-2-1-3-7-14)12-20-18(24)10-11-22-13-21-16-9-5-4-8-15(16)19(22)25/h1-9,13,17,23H,10-12H2,(H,20,24)
• InChIKey: JZMYXRDVDGJEQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-3-(4-oxoquinazolin-3-yl)propanamide

登记号

• PubChem SID: 164274383
• PubChem CID: 16408435

理论计算性质

• Acid pKa: 14.066669
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1718811
• LogD (pH = 7.4): 1.1742551
• Log P: 1.1742855
• 摩尔折射率: 95.8741 cm^3
• 极化性: 35.613033 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 6
• 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