3-{[(1R,2R)-2-hydroxycyclohexyl]methyl}-5-methoxy-3,4-dihydroquinazolin-4-one

• ChemBase编号: 779667
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: n1(c(=O)c2c(nc1)cccc2OC)C[C@@H]1[C@H](O)CCCC1
• Canonical SMILES: COc1cccc2c1c(=O)n(cn2)C[C@H]1CCCC[C@H]1O
• InChI: InChI=1S/C16H20N2O3/c1-21-14-8-4-6-12-15(14)16(20)18(10-17-12)9-11-5-2-3-7-13(11)19/h4,6,8,10-11,13,19H,2-3,5,7,9H2,1H3/t11-,13-/m1/s1
• InChIKey: MLOFOGJBLQVMET-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1R,2R)-2-hydroxycyclohexyl]methyl}-5-methoxy-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{[(1R,2R)-2-hydroxycyclohexyl]methyl}-5-methoxyquinazolin-4-one
• 别名: 3-{[cis-2-hydroxycyclohexyl]methyl}-5-methoxyquinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 14.909497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5596374
• LogD (pH = 7.4): 1.5598651
• Log P: 1.5598681
• 摩尔折射率: 81.575 cm^3
• 极化性: 30.297947 Å^3
• 极化表面积: 62.13 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.43
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 3