2-{[(4-ethyl-7-hydroxy-2-oxo-2H-chromen-8-yl)methyl]amino}hexanoic acid

• ChemBase编号: 189534
• 分子式: C18H23NO5
• 平均质量: 333.37892
• 单一同位素质量: 333.15762284
• SMILES: c12c(CNC(C(=O)O)CCCC)c(ccc1c(cc(=O)o2)CC)O
• Canonical SMILES: CCCCC(C(=O)O)NCc1c(O)ccc2c1oc(=O)cc2CC
• InChI: InChI=1S/C18H23NO5/c1-3-5-6-14(18(22)23)19-10-13-15(20)8-7-12-11(4-2)9-16(21)24-17(12)13/h7-9,14,19-20H,3-6,10H2,1-2H3,(H,22,23)
• InChIKey: LANFBFCBSQKIKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-ethyl-7-hydroxy-2-oxo-2H-chromen-8-yl)methyl]amino}hexanoic acid
• IUPAC传统名: 2-{[(4-ethyl-7-hydroxy-2-oxochromen-8-yl)methyl]amino}hexanoic acid

登记号

• PubChem SID: 164245444
• PubChem CID: 5900704

理论计算性质

• Acid pKa: 1.3444511
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.73721707
• LogD (pH = 7.4): -0.06516661
• Log P: 0.7673017
• 摩尔折射率: 89.965 cm^3
• 极化性: 34.930237 Å^3
• 极化表面积: 95.86 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