(2S)-2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-2-phenylacetic acid

• ChemBase编号: 197070
• 分子式: C23H23NO6
• 平均质量: 409.43182
• 单一同位素质量: 409.15253746
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(C(=O)N[C@H](C(=O)O)c1ccccc1)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N[C@@H](c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C23H23NO6/c1-4-15-12-19(25)30-21-13(2)18(11-10-17(15)21)29-14(3)22(26)24-20(23(27)28)16-8-6-5-7-9-16/h5-12,14,20H,4H2,1-3H3,(H,24,26)(H,27,28)/t14?,20-/m0/s1
• InChIKey: YJFDFURMBSVLEB-LGTGAQBVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-2-phenylacetic acid
• IUPAC传统名: (S)-{2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]propanamido}(phenyl)acetic acid

登记号

• PubChem SID: 164252980
• PubChem CID: 16398903

理论计算性质

• Acid pKa: 3.4183855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6909841
• LogD (pH = 7.4): 0.36276573
• Log P: 3.7609668
• 摩尔折射率: 109.6759 cm^3
• 极化性: 42.36722 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7
• 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