N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 627239
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)Nc1c(c(C(=O)NC(C)(C)C)ccc1)C
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)Nc1cccc(c1C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C22H22N2O4/c1-13-14(20(26)24-22(2,3)4)9-7-10-16(13)23-21(27)19-12-17(25)15-8-5-6-11-18(15)28-19/h5-12H,1-4H3,(H,23,27)(H,24,26)
• InChIKey: QREHJQFPJWIUBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-4-oxochromene-2-carboxamide
• 别名: N-{3-[(tert-butylamino)carbonyl]-2-methylphenyl}-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.0491495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.373106
• LogD (pH = 7.4): 3.3730981
• Log P: 3.3731062
• 摩尔折射率: 109.6926 cm^3
• 极化性: 40.20975 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.51
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4