4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

• ChemBase编号: 196199
• 分子式: C28H27NO6S
• 平均质量: 505.58208
• 单一同位素质量: 505.15590859
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c(c2c(c(cc(=O)o2)CC)cc1)C)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C28H27NO6S/c1-4-21-17-26(30)35-27-19(3)25(15-14-23(21)27)34-28(31)24(16-20-8-6-5-7-9-20)29-36(32,33)22-12-10-18(2)11-13-22/h5-15,17,24,29H,4,16H2,1-3H3/t24-/m0/s1
• InChIKey: DINGRQFIITUUQW-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate
• IUPAC传统名: 4-ethyl-8-methyl-2-oxochromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

登记号

• PubChem SID: 164252109
• PubChem CID: 1800304

理论计算性质

• Acid pKa: 10.360466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.890794
• LogD (pH = 7.4): 5.8903775
• Log P: 5.890799
• 摩尔折射率: 137.3128 cm^3
• 极化性: 53.6452 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds