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

• ChemBase编号: 372912
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNCc1c(OCC(=C)C)c(OC)ccc1
• Canonical SMILES: COc1cccc(c1OCC(=C)C)CNCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C21H23N3O3/c1-14(2)13-27-20-15(7-6-10-18(20)26-3)11-22-12-19-23-17-9-5-4-8-16(17)21(25)24-19/h4-10,22H,1,11-13H2,2-3H3,(H,23,24,25)
• InChIKey: SUAODKXBYQNABR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.662564
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6119792
• LogD (pH = 7.4): 2.6091192
• Log P: 2.6656327
• 摩尔折射率: 106.5079 cm^3
• 极化性: 40.09879 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.28
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 8