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

• ChemBase编号: 197787
• 分子式: C29H27NO6S
• 平均质量: 517.59278
• 单一同位素质量: 517.15590859
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c(c2oc(=O)c3c(c2cc1)CCC3)C)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: O=C([C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)Oc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C29H27NO6S/c1-18-11-13-21(14-12-18)37(33,34)30-25(17-20-7-4-3-5-8-20)29(32)35-26-16-15-23-22-9-6-10-24(22)28(31)36-27(23)19(26)2/h3-5,7-8,11-16,25,30H,6,9-10,17H2,1-2H3/t25-/m0/s1
• InChIKey: GCXJVCVUGVLRGC-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate
• IUPAC传统名: 6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

登记号

• PubChem SID: 164253697
• PubChem CID: 1751887

理论计算性质

• Acid pKa: 10.360466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.822618
• LogD (pH = 7.4): 5.822202
• Log P: 5.8226237
• 摩尔折射率: 139.8677 cm^3
• 极化性: 54.75932 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

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds