3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]benzamide

• ChemBase编号: 586526
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)CCC(O)(C)C)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C22H25N3O3/c1-22(2,28)12-11-15-7-6-8-16(13-15)21(27)25(3)14-19-23-18-10-5-4-9-17(18)20(26)24-19/h4-10,13,28H,11-12,14H2,1-3H3,(H,23,24,26)
• InChIKey: FZZHDBCWRBQMSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.648696
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4086254
• LogD (pH = 7.4): 2.4069211
• Log P: 2.4090395
• 摩尔折射率: 110.9895 cm^3
• 极化性: 40.841404 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.18
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 6