methyl (2R)-2-(2-{[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl]oxy}propanamido)-3-phenylpropanoate

• ChemBase编号: 181417
• 分子式: C28H28N2O6S
• 平均质量: 520.59672
• 单一同位素质量: 520.16680763
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(OC(C(=O)N[C@@H](C(=O)OC)Cc1ccccc1)C)c(c2)CC
• Canonical SMILES: COC(=O)[C@@H](Cc1ccccc1)NC(=O)C(Oc1cc2occ(c(=O)c2cc1CC)c1scc(n1)C)C
• InChI: InChI=1S/C28H28N2O6S/c1-5-19-12-20-24(35-14-21(25(20)31)27-29-16(2)15-37-27)13-23(19)36-17(3)26(32)30-22(28(33)34-4)11-18-9-7-6-8-10-18/h6-10,12-15,17,22H,5,11H2,1-4H3,(H,30,32)/t17?,22-/m1/s1
• InChIKey: TWICYKXEVQTQDZ-IVAFLUGOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-(2-{[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl]oxy}propanamido)-3-phenylpropanoate
• IUPAC传统名: methyl (2R)-2-(2-{[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxy}propanamido)-3-phenylpropanoate

登记号

• PubChem SID: 164237327
• PubChem CID: 16395198

理论计算性质

• Acid pKa: 11.598073
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.618043
• LogD (pH = 7.4): 4.6180196
• Log P: 4.618044
• 摩尔折射率: 138.3867 cm^3
• 极化性: 53.590546 Å^3
• 极化表面积: 103.82 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds