3-(1-hydroxy-3-methylbutan-2-yl)-5-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 650188
• 分子式: C14H18N2O2
• 平均质量: 246.30492
• 单一同位素质量: 246.13682783
• SMILES: n1(c(=O)c2c(nc1)cccc2C)C(C(C)C)CO
• Canonical SMILES: OCC(n1cnc2c(c1=O)c(C)ccc2)C(C)C
• InChI: InChI=1S/C14H18N2O2/c1-9(2)12(7-17)16-8-15-11-6-4-5-10(3)13(11)14(16)18/h4-6,8-9,12,17H,7H2,1-3H3
• InChIKey: RCDNNMKGYKWUCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-hydroxy-3-methylbutan-2-yl)-5-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(1-hydroxy-3-methylbutan-2-yl)-5-methylquinazolin-4-one
• 别名: 3-[1-(hydroxymethyl)-2-methylpropyl]-5-methylquinazolin-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): 2.0753443
• LogD (pH = 7.4): 2.0758016
• Log P: 2.0758076
• 摩尔折射率: 72.544 cm^3
• 极化性: 26.574383 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: 1.73
• LOG S: -2.47
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3