N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 436278
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)Nc1cc(c(NC(=O)C(C)(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)C(C)(C)C)NC(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C22H22N2O5/c1-22(2,3)21(27)24-15-10-9-13(11-18(15)28-4)23-20(26)19-12-16(25)14-7-5-6-8-17(14)29-19/h5-12H,1-4H3,(H,23,26)(H,24,27)
• InChIKey: VJUXXVHJCGRCOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-4-oxochromene-2-carboxamide
• 别名: N-{4-[(2,2-dimethylpropanoyl)amino]-3-methoxyphenyl}-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.864219
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6109843
• LogD (pH = 7.4): 3.6109738
• Log P: 3.6109846
• 摩尔折射率: 111.8993 cm^3
• 极化性: 41.180786 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.73
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 5