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

• ChemBase编号: 218903
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCC(c1ccccc1)O
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCC(c1ccccc1)O
• InChI: InChI=1S/C18H17N3O3/c22-16(13-6-2-1-3-7-13)10-19-17(23)11-21-12-20-15-9-5-4-8-14(15)18(21)24/h1-9,12,16,22H,10-11H2,(H,19,23)
• InChIKey: IYQULQWTPTVWFG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274813
• PubChem CID: 16408843

理论计算性质

• Acid pKa: 14.030735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.93613535
• LogD (pH = 7.4): 0.93725836
• Log P: 0.9372728
• 摩尔折射率: 91.1747 cm^3
• 极化性: 33.775146 Å^3
• 极化表面积: 82.0 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

• 分类: Derivatives & analogs of Natural Compounds