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

• ChemBase编号: 195812
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC(C(=O)O)CCCC)CC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2CC
• InChI: InChI=1S/C19H23NO6/c1-3-5-6-15(19(23)24)20-17(21)11-25-13-7-8-14-12(4-2)9-18(22)26-16(14)10-13/h7-10,15H,3-6,11H2,1-2H3,(H,20,21)(H,23,24)
• InChIKey: VNJVPKGMFBJBJF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251722
• PubChem CID: 3725355

理论计算性质

• Acid pKa: 3.4212887
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.65557283
• LogD (pH = 7.4): -0.67466074
• Log P: 2.7227757
• 摩尔折射率: 94.0028 cm^3
• 极化性: 36.56895 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