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

• ChemBase编号: 345308
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: c1(=O)n(cnc2c1c(ccc2)C)C(CO)CCCC
• Canonical SMILES: CCCCC(n1cnc2c(c1=O)c(C)ccc2)CO
• InChI: InChI=1S/C15H20N2O2/c1-3-4-7-12(9-18)17-10-16-13-8-5-6-11(2)14(13)15(17)19/h5-6,8,10,12,18H,3-4,7,9H2,1-2H3
• InChIKey: KIQFIHOKEOFZIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-hydroxyhexan-2-yl)-5-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(1-hydroxyhexan-2-yl)-5-methylquinazolin-4-one
• 别名: 3-[1-(hydroxymethyl)pentyl]-5-methylquinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.078285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5992196
• LogD (pH = 7.4): 2.5999625
• Log P: 2.599972
• 摩尔折射率: 77.2744 cm^3
• 极化性: 28.413794 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.14
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 5