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

• ChemBase编号: 203629
• 分子式: C27H27NO7S
• 平均质量: 509.57078
• 单一同位素质量: 509.15082321
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c(c2oc(=O)c3c(c2cc1)ccc(c3)OC)C)C(C)C)c1ccc(cc1)C
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)[C@H](C(C)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C27H27NO7S/c1-15(2)24(28-36(31,32)19-9-6-16(3)7-10-19)27(30)34-23-13-12-21-20-11-8-18(33-5)14-22(20)26(29)35-25(21)17(23)4/h6-15,24,28H,1-5H3/t24-/m0/s1
• InChIKey: HWEPWHCSZLPWBM-DEOSSOPVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259539
• PubChem CID: 1766748

理论计算性质

• Acid pKa: 10.360709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.3622956
• LogD (pH = 7.4): 5.3618803
• Log P: 5.362301
• 摩尔折射率: 134.6601 cm^3
• 极化性: 53.976685 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds