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

• ChemBase编号: 639934
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: n1(c(=O)c2c(nc1)c(cc(c2)C)C)C1C(C)CCCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(=O)n(cn2)C1CCCCC1C
• InChI: InChI=1S/C17H22N2O/c1-11-8-13(3)16-14(9-11)17(20)19(10-18-16)15-7-5-4-6-12(15)2/h8-10,12,15H,4-7H2,1-3H3
• InChIKey: HYERAJULAZBDNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-3-(2-methylcyclohexyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6,8-dimethyl-3-(2-methylcyclohexyl)quinazolin-4-one
• 别名: 6,8-dimethyl-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): 4.1362925
• LogD (pH = 7.4): 4.1394634
• Log P: 4.139504
• 摩尔折射率: 83.3643 cm^3
• 极化性: 30.670996 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: 4.07
• LOG S: -4.65
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 1