3-(3-hydroxy-2,2-dimethylpropyl)-6,8-dimethyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 568916
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: c12c(=O)n(cnc1c(cc(c2)C)C)CC(CO)(C)C
• Canonical SMILES: OCC(Cn1cnc2c(c1=O)cc(cc2C)C)(C)C
• InChI: InChI=1S/C15H20N2O2/c1-10-5-11(2)13-12(6-10)14(19)17(9-16-13)7-15(3,4)8-18/h5-6,9,18H,7-8H2,1-4H3
• InChIKey: YIQDJIVVROQRCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-2,2-dimethylpropyl)-6,8-dimethyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(3-hydroxy-2,2-dimethylpropyl)-6,8-dimethylquinazolin-4-one
• 别名: 3-(3-hydroxy-2,2-dimethylpropyl)-6,8-dimethylquinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.086712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3136747
• LogD (pH = 7.4): 2.316754
• Log P: 2.3167934
• 摩尔折射率: 77.7955 cm^3
• 极化性: 28.337074 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.8
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3