N-[4-(2-hydroxyethyl)phenyl]-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 220495
• 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)OC)CC(=O)Nc1ccc(cc1)CCO
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C21H21NO5/c1-13-17-8-7-16(26-2)11-19(17)27-21(25)18(13)12-20(24)22-15-5-3-14(4-6-15)9-10-23/h3-8,11,23H,9-10,12H2,1-2H3,(H,22,24)
• InChIKey: ZLMBTKGPCGLWHU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276405
• PubChem CID: 4973241

理论计算性质

• Acid pKa: 10.959173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.400572
• LogD (pH = 7.4): 2.400454
• Log P: 2.4005737
• 摩尔折射率: 102.7655 cm^3
• 极化性: 38.762856 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

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds