3-(3-hydroxy-2,2-dimethylpropyl)-5-methoxy-3,4-dihydroquinazolin-4-one

• ChemBase编号: 781720
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: n1(c(=O)c2c(nc1)cccc2OC)CC(CO)(C)C
• Canonical SMILES: OCC(Cn1cnc2c(c1=O)c(OC)ccc2)(C)C
• InChI: InChI=1S/C14H18N2O3/c1-14(2,8-17)7-16-9-15-10-5-4-6-11(19-3)12(10)13(16)18/h4-6,9,17H,7-8H2,1-3H3
• InChIKey: QNCXAKJWIPKLIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-2,2-dimethylpropyl)-5-methoxy-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(3-hydroxy-2,2-dimethylpropyl)-5-methoxyquinazolin-4-one
• 别名: 3-(3-hydroxy-2,2-dimethylpropyl)-5-methoxyquinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.086712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1321415
• LogD (pH = 7.4): 1.1322777
• Log P: 1.1322795
• 摩尔折射率: 74.1763 cm^3
• 极化性: 27.34678 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.17
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 4