6-[(2R)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-2-phenylacetamido]hexanoic acid

• ChemBase编号: 212033
• 分子式: C28H32N2O7
• 平均质量: 508.56288
• 单一同位素质量: 508.22095137
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)N[C@@H](C(=O)NCCCCCC(=O)O)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N[C@H](c1ccccc1)C(=O)NCCCCCC(=O)O
• InChI: InChI=1S/C28H32N2O7/c1-17-20-13-14-22(36-3)18(2)26(20)37-28(35)21(17)16-23(31)30-25(19-10-6-4-7-11-19)27(34)29-15-9-5-8-12-24(32)33/h4,6-7,10-11,13-14,25H,5,8-9,12,15-16H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/t25-/m1/s1
• InChIKey: SZGIUAYWLPFQBG-RUZDIDTESA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2R)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-2-phenylacetamido]hexanoic acid
• IUPAC传统名: 6-[(2R)-2-[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]-2-phenylacetamido]hexanoic acid

登记号

• PubChem SID: 164267943
• PubChem CID: 16404215

理论计算性质

• Acid pKa: 4.333944
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.9062135
• LogD (pH = 7.4): 0.16102237
• Log P: 3.099056
• 摩尔折射率: 136.5798 cm^3
• 极化性: 52.797096 Å^3
• 极化表面积: 131.03 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds