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

• ChemBase编号: 195946
• 分子式: C20H25NO6
• 平均质量: 375.4156
• 单一同位素质量: 375.16818753
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)cc2CCC
• InChI: InChI=1S/C20H25NO6/c1-4-6-13-10-18(23)27-19-12(3)16(9-8-14(13)19)26-11-17(22)21-15(7-5-2)20(24)25/h8-10,15H,4-7,11H2,1-3H3,(H,21,22)(H,24,25)
• InChIKey: XRMYOOPCIFVNGG-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}pentanoic acid
• IUPAC传统名: 2-{2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]acetamido}pentanoic acid

登记号

• PubChem SID: 164251856
• PubChem CID: 3327210

理论计算性质

• Acid pKa: 3.4654164
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2112999
• LogD (pH = 7.4): -0.14923202
• Log P: 3.236197
• 摩尔折射率: 99.044 cm^3
• 极化性: 38.32873 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 9
• 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