3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(1-hydroxyethyl)phenyl]propanamide

• ChemBase编号: 217658
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)Nc1cc(C(O)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(O)C)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C21H21NO5/c1-12-17-7-6-16(24)11-19(17)27-21(26)18(12)8-9-20(25)22-15-5-3-4-14(10-15)13(2)23/h3-7,10-11,13,23-24H,8-9H2,1-2H3,(H,22,25)
• InChIKey: LAYQICHXPWNBJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(1-hydroxyethyl)phenyl]propanamide
• IUPAC传统名: 3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-[3-(1-hydroxyethyl)phenyl]propanamide

登记号

• PubChem SID: 164273568
• PubChem CID: 16407656

理论计算性质

• Acid pKa: 7.7759666
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8248823
• LogD (pH = 7.4): 2.6757936
• Log P: 2.827162
• 摩尔折射率: 102.548 cm^3
• 极化性: 38.76422 Å^3
• 极化表面积: 95.86 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