3-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-6-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 545172
• 分子式: C17H16N2O3
• 平均质量: 296.32054
• 单一同位素质量: 296.11609238
• SMILES: n1(c(=O)c2c(nc1)ccc(c2)C)CC(c1cc(O)ccc1)O
• Canonical SMILES: Oc1cccc(c1)C(Cn1cnc2c(c1=O)cc(cc2)C)O
• InChI: InChI=1S/C17H16N2O3/c1-11-5-6-15-14(7-11)17(22)19(10-18-15)9-16(21)12-3-2-4-13(20)8-12/h2-8,10,16,20-21H,9H2,1H3
• InChIKey: QRWLQXQLYJCHBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-6-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-6-methylquinazolin-4-one
• 别名: 3-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-6-methylquinazolin-4(3H)-one

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -1.98
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.249325
• LogD (pH = 7.4): 2.247684
• Log P: 2.252412
• 摩尔折射率: 85.3933 cm^3
• 极化性: 31.244972 Å^3
• 极化表面积: 73.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.361556
• 质子受体: 4