4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl (2S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase编号: 184496
• 分子式: C25H27NO6S
• 平均质量: 469.54998
• 单一同位素质量: 469.15590859
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2oc(=O)c3c(c2cc1)CCC3)C(CC)C)c1ccc(cc1)C
• Canonical SMILES: CCC([C@@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCC1)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C25H27NO6S/c1-4-16(3)23(26-33(29,30)18-11-8-15(2)9-12-18)25(28)31-17-10-13-20-19-6-5-7-21(19)24(27)32-22(20)14-17/h8-14,16,23,26H,4-7H2,1-3H3/t16?,23-/m0/s1
• InChIKey: FHTZPDQLIGELRN-KESSSICBSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl (2S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC传统名: 4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl (2S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanoate

登记号

• PubChem SID: 164240406
• PubChem CID: 16395990

理论计算性质

• Acid pKa: 10.360676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9849343
• LogD (pH = 7.4): 4.9845185
• Log P: 4.9849396
• 摩尔折射率: 123.8041 cm^3
• 极化性: 48.940308 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