2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-hydroxy-2-phenylethyl)acetamide

• ChemBase编号: 211801
• 分子式: C22H23NO6
• 平均质量: 397.42112
• 单一同位素质量: 397.15253746
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)NCC(c1ccccc1)O)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)NCC(c1ccccc1)O
• InChI: InChI=1S/C22H23NO6/c1-13-16(11-20(25)23-12-17(24)14-7-5-4-6-8-14)22(26)29-19-10-15(27-2)9-18(28-3)21(13)19/h4-10,17,24H,11-12H2,1-3H3,(H,23,25)
• InChIKey: HAXYKRLPUFVSNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-hydroxy-2-phenylethyl)acetamide
• IUPAC传统名: 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(2-hydroxy-2-phenylethyl)acetamide

登记号

• PubChem SID: 164267711
• PubChem CID: 4839157

理论计算性质

• Acid pKa: 13.966649
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7981607
• LogD (pH = 7.4): 1.7981606
• Log P: 1.7981607
• 摩尔折射率: 106.6745 cm^3
• 极化性: 41.382004 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 7
• 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