3-(1-hydroxy-3-methylbutan-2-yl)-7,8-dimethyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 496421
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: n1(c(=O)c2c(nc1)c(c(cc2)C)C)C(C(C)C)CO
• Canonical SMILES: OCC(n1cnc2c(c1=O)ccc(c2C)C)C(C)C
• InChI: InChI=1S/C15H20N2O2/c1-9(2)13(7-18)17-8-16-14-11(4)10(3)5-6-12(14)15(17)19/h5-6,8-9,13,18H,7H2,1-4H3
• InChIKey: BWQKYLHSOXAIKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-hydroxy-3-methylbutan-2-yl)-7,8-dimethyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(1-hydroxy-3-methylbutan-2-yl)-7,8-dimethylquinazolin-4-one
• 别名: 3-[1-(hydroxymethyl)-2-methylpropyl]-7,8-dimethylquinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.070387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5885353
• LogD (pH = 7.4): 2.58922
• Log P: 2.5892289
• 摩尔折射率: 77.5852 cm^3
• 极化性: 28.337317 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: 2.17
• LOG S: -2.96
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3