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

• ChemBase编号: 853150
• 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)cccc2C)C[C@@H]1[C@H](O)CCCC1
• Canonical SMILES: O[C@@H]1CCCC[C@@H]1Cn1cnc2c(c1=O)c(C)ccc2
• InChI: InChI=1S/C16H20N2O2/c1-11-5-4-7-13-15(11)16(20)18(10-17-13)9-12-6-2-3-8-14(12)19/h4-5,7,10,12,14,19H,2-3,6,8-9H2,1H3/t12-,14-/m1/s1
• InChIKey: VKKKTXXSQMOIRM-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.909497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.230108
• LogD (pH = 7.4): 2.2309499
• Log P: 2.2309606
• 摩尔折射率: 80.153 cm^3
• 极化性: 29.52802 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.54
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 2