2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide

• ChemBase编号: 490042
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)COc1c(nc(cc1)C)CC)C
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C20H22N4O3/c1-4-15-17(10-9-13(2)21-15)27-12-19(25)24(3)11-18-22-16-8-6-5-7-14(16)20(26)23-18/h5-10H,4,11-12H2,1-3H3,(H,22,23,26)
• InChIKey: ZCVVWCWGDUNOMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
• 别名: 2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.648977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.53895617
• LogD (pH = 7.4): 1.134847
• Log P: 1.1543406
• 摩尔折射率: 102.7052 cm^3
• 极化性: 38.31806 Å^3
• 极化表面积: 83.89 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: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.43
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6