N-(1-hydroxybutan-2-yl)-N-[(2-methylphenyl)methyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 653060
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N(Cc1c(C)cccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)Cn1cnc2c(c1=O)cccc2)Cc1ccccc1C)CO
• InChI: InChI=1S/C22H25N3O3/c1-3-18(14-26)25(12-17-9-5-4-8-16(17)2)21(27)13-24-15-23-20-11-7-6-10-19(20)22(24)28/h4-11,15,18,26H,3,12-14H2,1-2H3
• InChIKey: FZHDPUQFTLJKNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-N-[(2-methylphenyl)methyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-N-[(2-methylphenyl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-[1-(hydroxymethyl)propyl]-N-(2-methylbenzyl)-2-(4-oxoquinazolin-3(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.056537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5525613
• LogD (pH = 7.4): 2.5536861
• Log P: 2.5537007
• 摩尔折射率: 110.3852 cm^3
• 极化性: 41.056496 Å^3
• 极化表面积: 73.21 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: 1
• Log P: 3.02
• LOG S: -4.54
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7