2-{[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]methyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 712991
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNCc1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)CNCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H21N3O2/c1-14(2)13-25-16-7-5-6-15(10-16)11-21-12-19-22-18-9-4-3-8-17(18)20(24)23-19/h3-10,21H,1,11-13H2,2H3,(H,22,23,24)
• InChIKey: MRVJWYIIKXGVEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]methyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-{[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]methyl}-3H-quinazolin-4-one
• 别名: 2-[({3-[(2-methylprop-2-en-1-yl)oxy]benzyl}amino)methyl]quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.6671095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2672461
• LogD (pH = 7.4): 2.656908
• Log P: 2.823304
• 摩尔折射率: 100.0447 cm^3
• 极化性: 37.583797 Å^3
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.29
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7