2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}hexanoic acid

• ChemBase编号: 196920
• 分子式: C21H27NO6
• 平均质量: 389.44218
• 单一同位素质量: 389.18383759
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)cc2CCC
• InChI: InChI=1S/C21H27NO6/c1-4-6-8-16(21(25)26)22-18(23)12-27-17-10-9-15-14(7-5-2)11-19(24)28-20(15)13(17)3/h9-11,16H,4-8,12H2,1-3H3,(H,22,23)(H,25,26)
• InChIKey: DTNAANVQNKVHBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}hexanoic acid
• IUPAC传统名: 2-{2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]acetamido}hexanoic acid

登记号

• PubChem SID: 164252830
• PubChem CID: 4271742

理论计算性质

• Acid pKa: 3.5425768
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7300596
• LogD (pH = 7.4): 0.31853747
• Log P: 3.6807656
• 摩尔折射率: 103.645 cm^3
• 极化性: 40.161728 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 10
• 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