N-(5-acetamido-2-methoxyphenyl)-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide

• ChemBase编号: 226246
• 分子式: C26H22N2O5
• 平均质量: 442.46328
• 单一同位素质量: 442.15287181
• SMILES: c12oc(c(c(=O)c2cccc1C(=O)Nc1cc(NC(=O)C)ccc1OC)C)c1ccccc1
• Canonical SMILES: COc1ccc(cc1NC(=O)c1cccc2c1oc(c1ccccc1)c(c2=O)C)NC(=O)C
• InChI: InChI=1S/C26H22N2O5/c1-15-23(30)19-10-7-11-20(25(19)33-24(15)17-8-5-4-6-9-17)26(31)28-21-14-18(27-16(2)29)12-13-22(21)32-3/h4-14H,1-3H3,(H,27,29)(H,28,31)
• InChIKey: KKFGYZAAPBNHQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-acetamido-2-methoxyphenyl)-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide
• IUPAC传统名: N-(5-acetamido-2-methoxyphenyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

登记号

• PubChem SID: 164282156
• PubChem CID: 26243003

理论计算性质

• Acid pKa: 10.077848
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5348487
• LogD (pH = 7.4): 3.533994
• Log P: 3.5348594
• 摩尔折射率: 128.188 cm^3
• 极化性: 47.116383 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds