4-ethyl-2-oxo-2H-chromen-7-yl (2R)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate

• ChemBase编号: 202027
• 分子式: C23H25NO6S
• 平均质量: 443.5127
• 单一同位素质量: 443.14025853
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1)CC)C(C)C)c1ccc(cc1)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(=O)[C@@H](C(C)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H25NO6S/c1-5-16-12-21(25)30-20-13-17(8-11-19(16)20)29-23(26)22(14(2)3)24-31(27,28)18-9-6-15(4)7-10-18/h6-14,22,24H,5H2,1-4H3/t22-/m1/s1
• InChIKey: MOGSNQDPWWYEKT-JOCHJYFZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257937
• PubChem CID: 1762852

理论计算性质

• Acid pKa: 10.360709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.608541
• LogD (pH = 7.4): 4.608125
• Log P: 4.6085463
• 摩尔折射率: 116.6482 cm^3
• 极化性: 45.98901 Å^3
• 极化表面积: 98.77 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