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

• ChemBase编号: 608081
• 分子式: C16H19ClN2O
• 平均质量: 290.78786
• 单一同位素质量: 290.11859092
• SMILES: n1(c(=O)c2c(nc1)c(cc(c2)Cl)C)C1C(C)CCCC1
• Canonical SMILES: CC1CCCCC1n1cnc2c(c1=O)cc(cc2C)Cl
• InChI: InChI=1S/C16H19ClN2O/c1-10-5-3-4-6-14(10)19-9-18-15-11(2)7-12(17)8-13(15)16(19)20/h7-10,14H,3-6H2,1-2H3
• InChIKey: VJTDARSAPJJANT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2294936
• LogD (pH = 7.4): 4.230119
• Log P: 4.2301273
• 摩尔折射率: 83.1279 cm^3
• 极化性: 30.77687 Å^3
• 极化表面积: 32.67 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: 2
• 质子供体: 0
• Log P: 4.32
• LOG S: -5.01
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 1