3-(4-hydroxycyclohexyl)-7,8-dimethyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 520549
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: n1(c(=O)c2c(nc1)c(c(cc2)C)C)C1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CCC(CC1)n1cnc2c(c1=O)ccc(c2C)C
• InChI: InChI=1S/C16H20N2O2/c1-10-3-8-14-15(11(10)2)17-9-18(16(14)20)12-4-6-13(19)7-5-12/h3,8-9,12-13,19H,4-7H2,1-2H3/t12?,13-
• InChIKey: HIPLCFVYJWIJMX-SBBUAOTASA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxycyclohexyl)-7,8-dimethyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(4-hydroxycyclohexyl)-7,8-dimethylquinazolin-4-one
• 别名: 3-(4-hydroxycyclohexyl)-7,8-dimethylquinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.256501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3866756
• LogD (pH = 7.4): 2.3877983
• Log P: 2.3878126
• 摩尔折射率: 80.5622 cm^3
• 极化性: 29.451645 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.39
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 1