8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl (2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate

• ChemBase编号: 206695
• 分子式: C26H25NO7S
• 平均质量: 495.5442
• 单一同位素质量: 495.13517315
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2oc(=O)c3c(c2cc1)ccc(c3)OC)C(C)C)c1ccc(cc1)C
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OC(=O)[C@H](C(C)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C26H25NO7S/c1-15(2)24(27-35(30,31)19-9-5-16(3)6-10-19)26(29)33-18-8-12-21-20-11-7-17(32-4)13-22(20)25(28)34-23(21)14-18/h5-15,24,27H,1-4H3/t24-/m0/s1
• InChIKey: XTBYRSLXIVKFDF-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl (2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate
• IUPAC传统名: 8-methoxy-6-oxobenzo[c]chromen-3-yl (2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate

登记号

• PubChem SID: 164262605
• PubChem CID: 1776907

理论计算性质

• Acid pKa: 10.360709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.8488746
• LogD (pH = 7.4): 4.848459
• Log P: 4.84888
• 摩尔折射率: 129.6189 cm^3
• 极化性: 52.21212 Å^3
• 极化表面积: 108.0 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