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

• ChemBase编号: 203524
• 分子式: C24H27NO6S
• 平均质量: 457.53928
• 单一同位素质量: 457.15590859
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c(c2c(c(cc(=O)o2)CC)cc1)C)C(C)C)c1ccc(cc1)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@H](C(C)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H27NO6S/c1-6-17-13-21(26)31-23-16(5)20(12-11-19(17)23)30-24(27)22(14(2)3)25-32(28,29)18-9-7-15(4)8-10-18/h7-14,22,25H,6H2,1-5H3/t22-/m0/s1
• InChIKey: SMPCUZLZGTUEQJ-QFIPXVFZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259434
• PubChem CID: 1766555

理论计算性质

• Acid pKa: 10.360709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1219625
• LogD (pH = 7.4): 5.1215467
• Log P: 5.121968
• 摩尔折射率: 121.6894 cm^3
• 极化性: 47.752106 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds