3,4,7-trimethyl-2-oxo-2H-chromen-5-yl (2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate

• ChemBase编号: 200745
• 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)Oc1c2c(c(c(=O)oc2cc(c1)C)C)C)C(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)C(C)C
• InChI: InChI=1S/C24H27NO6S/c1-13(2)22(25-32(28,29)18-9-7-14(3)8-10-18)24(27)31-20-12-15(4)11-19-21(20)16(5)17(6)23(26)30-19/h7-13,22,25H,1-6H3/t22-/m0/s1
• InChIKey: VVMLRHRWJKZDDT-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-2-oxo-2H-chromen-5-yl (2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate
• IUPAC传统名: 3,4,7-trimethyl-2-oxochromen-5-yl (2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate

登记号

• PubChem SID: 164256655
• PubChem CID: 1805424

理论计算性质

• Acid pKa: 10.360709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.072944
• LogD (pH = 7.4): 5.072529
• Log P: 5.0729494
• 摩尔折射率: 121.4455 cm^3
• 极化性: 47.752052 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 6
• 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