2-[({[3-(ethoxymethyl)-4-methoxyphenyl]methyl}(methyl)amino)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 469225
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(Cc1cc(c(cc1)OC)COCC)C
• Canonical SMILES: CCOCc1cc(ccc1OC)CN(Cc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C21H25N3O3/c1-4-27-14-16-11-15(9-10-19(16)26-3)12-24(2)13-20-22-18-8-6-5-7-17(18)21(25)23-20/h5-11H,4,12-14H2,1-3H3,(H,22,23,25)
• InChIKey: QJBWSBZOYZDOGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[3-(ethoxymethyl)-4-methoxyphenyl]methyl}(methyl)amino)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[({[3-(ethoxymethyl)-4-methoxyphenyl]methyl}(methyl)amino)methyl]-3H-quinazolin-4-one
• 别名: 2-{[[3-(ethoxymethyl)-4-methoxybenzyl](methyl)amino]methyl}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.657877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.726176
• LogD (pH = 7.4): 2.437927
• Log P: 2.4643254
• 摩尔折射率: 108.2104 cm^3
• 极化性: 40.34904 Å^3
• 极化表面积: 63.16 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: 1
• Log P: 2.96
• LOG S: -4.41
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8