2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}hexanoic acid

• ChemBase编号: 196976
• 分子式: C20H25NO6
• 平均质量: 375.4156
• 单一同位素质量: 375.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NC(C(=O)O)CCCC)C)C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C20H25NO6/c1-5-6-7-15(19(23)24)21-17(22)10-26-16-9-8-14-11(2)12(3)20(25)27-18(14)13(16)4/h8-9,15H,5-7,10H2,1-4H3,(H,21,22)(H,23,24)
• InChIKey: HEEQHJUOIHMCMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}hexanoic acid
• IUPAC传统名: 2-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetamido}hexanoic acid

登记号

• PubChem SID: 164252886
• PubChem CID: 4328129

理论计算性质

• Acid pKa: 3.541633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2355639
• LogD (pH = 7.4): -0.17535079
• Log P: 3.1871789
• 摩尔折射率: 98.8001 cm^3
• 极化性: 38.328625 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 8
• 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