6-(4-methoxy-2-methylphenyl)-3-methyl-1,2,3,4-tetrahydroquinazolin-2-one

• ChemBase编号: 437706
• 分子式: C17H18N2O2
• 平均质量: 282.33702
• 单一同位素质量: 282.13682783
• SMILES: C1(=O)Nc2c(CN1C)cc(c1c(cc(cc1)OC)C)cc2
• Canonical SMILES: COc1ccc(c(c1)C)c1ccc2c(c1)CN(C(=O)N2)C
• InChI: InChI=1S/C17H18N2O2/c1-11-8-14(21-3)5-6-15(11)12-4-7-16-13(9-12)10-19(2)17(20)18-16/h4-9H,10H2,1-3H3,(H,18,20)
• InChIKey: NLUGASRFHAGNFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxy-2-methylphenyl)-3-methyl-1,2,3,4-tetrahydroquinazolin-2-one
• IUPAC传统名: 6-(4-methoxy-2-methylphenyl)-3-methyl-1,4-dihydroquinazolin-2-one
• 别名: 6-(4-methoxy-2-methylphenyl)-3-methyl-3,4-dihydroquinazolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.934227
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0789657
• LogD (pH = 7.4): 3.0789645
• Log P: 3.0789657
• 摩尔折射率: 84.5863 cm^3
• 极化性: 32.69116 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.81
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2