7-methyl-2-oxo-4-propyl-2H-chromen-5-yl 2-(4-methylbenzenesulfonamido)-2-phenylacetate

• ChemBase编号: 196535
• 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)Oc1c2c(cc(=O)oc2cc(c1)C)CCC)c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OC(=O)[C@@H](c1ccccc1)NS(=O)(=O)c1ccc(cc1)C)cc(c2)C
• InChI: InChI=1S/C28H27NO6S/c1-4-8-21-17-25(30)34-23-15-19(3)16-24(26(21)23)35-28(31)27(20-9-6-5-7-10-20)29-36(32,33)22-13-11-18(2)12-14-22/h5-7,9-17,27,29H,4,8H2,1-3H3/t27-/m1/s1
• InChIKey: JGXVNGFPHHCGFG-HHHXNRCGSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-oxo-4-propyl-2H-chromen-5-yl 2-(4-methylbenzenesulfonamido)-2-phenylacetate
• IUPAC传统名: 7-methyl-2-oxo-4-propylchromen-5-yl 2-(4-methylbenzenesulfonamido)-2-phenylacetate

登记号

• PubChem SID: 164252445
• PubChem CID: 3823885

理论计算性质

• Acid pKa: 10.346569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.046701
• LogD (pH = 7.4): 6.0462713
• Log P: 6.046706
• 摩尔折射率: 137.1588 cm^3
• 极化性: 53.64128 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

• 分类: Derivatives & analogs of Natural Compounds