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

• ChemBase编号: 214162
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NCC(c1ccccc1)O)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NCC(c1ccccc1)O
• InChI: InChI=1S/C22H23NO5/c1-13-9-18(27-3)21-14(2)16(22(26)28-19(21)10-13)11-20(25)23-12-17(24)15-7-5-4-6-8-15/h4-10,17,24H,11-12H2,1-3H3,(H,23,25)
• InChIKey: JKHZCPTWFSKGPD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270072
• PubChem CID: 4869562

理论计算性质

• 摩尔折射率: 105.2525 cm^3
• 极化性: 40.6127 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.994022
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4692533
• LogD (pH = 7.4): 2.4692533
• Log P: 2.4692533

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds