2-(chloromethyl)-2-methyl-3-(4-methylphenyl)-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase编号: 78772
• 分子式: C17H17ClN2O
• 平均质量: 300.78268
• 单一同位素质量: 300.10294085
• SMILES: N1(c2ccc(cc2)C)C(=O)c2c(cccc2)NC1(CCl)C
• Canonical SMILES: ClCC1(C)Nc2ccccc2C(=O)N1c1ccc(cc1)C
• InChI: InChI=1S/C17H17ClN2O/c1-12-7-9-13(10-8-12)20-16(21)14-5-3-4-6-15(14)19-17(20,2)11-18/h3-10,19H,11H2,1-2H3
• InChIKey: ZHWSMZIPTHEVFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(chloromethyl)-2-methyl-3-(4-methylphenyl)-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC传统名: 2-(chloromethyl)-2-methyl-3-(4-methylphenyl)-1H-quinazolin-4-one
• 别名: 2-(chloromethyl)-2-methyl-3-(4-methylphenyl)-1,2,3,4-tetrahydroquinazolin-4-one

登记号

• MDL号: MFCD00115983
• PubChem SID: 162043535
• PubChem CID: 330496

理论计算性质

• Acid pKa: 12.160743
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.632302
• LogD (pH = 7.4): 4.6322947
• Log P: 4.632302
• 摩尔折射率: 87.0761 cm^3
• 极化性: 32.447884 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true