6-chloro-3-(3-hydroxy-2,2-dimethylpropyl)-8-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 462771
• 分子式: C14H17ClN2O2
• 平均质量: 280.74998
• 单一同位素质量: 280.09785547
• SMILES: c12c(=O)n(cnc1c(cc(c2)Cl)C)CC(CO)(C)C
• Canonical SMILES: OCC(Cn1cnc2c(c1=O)cc(cc2C)Cl)(C)C
• InChI: InChI=1S/C14H17ClN2O2/c1-9-4-10(15)5-11-12(9)16-8-17(13(11)19)6-14(2,3)7-18/h4-5,8,18H,6-7H2,1-3H3
• InChIKey: UGBRWBLPMLWXRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-(3-hydroxy-2,2-dimethylpropyl)-8-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6-chloro-3-(3-hydroxy-2,2-dimethylpropyl)-8-methylquinazolin-4-one
• 别名: 6-chloro-3-(3-hydroxy-2,2-dimethylpropyl)-8-methylquinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.086712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4068148
• LogD (pH = 7.4): 2.4074092
• Log P: 2.4074168
• 摩尔折射率: 77.5591 cm^3
• 极化性: 28.470985 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: 2.24
• LOG S: -3.16
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3