8-hexyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-(4-methylbenzenesulfonamido)-2-phenylacetate

• ChemBase编号: 181580
• 分子式: C33H35NO6S
• 平均质量: 573.6991
• 单一同位素质量: 573.21850885
• SMILES: S(=O)(=O)(NC(C(=O)Oc1cc2c(c3c(c(=O)o2)CCC3)cc1CCCCCC)c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: CCCCCCc1cc2c(cc1OC(=O)C(c1ccccc1)NS(=O)(=O)c1ccc(cc1)C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C33H35NO6S/c1-3-4-5-7-13-24-20-28-26-14-10-15-27(26)32(35)40-30(28)21-29(24)39-33(36)31(23-11-8-6-9-12-23)34-41(37,38)25-18-16-22(2)17-19-25/h6,8-9,11-12,16-21,31,34H,3-5,7,10,13-15H2,1-2H3
• InChIKey: RWMRLGLPXFJJCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-hexyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-(4-methylbenzenesulfonamido)-2-phenylacetate
• IUPAC传统名: 8-hexyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 2-(4-methylbenzenesulfonamido)-2-phenylacetate

登记号

• PubChem SID: 164237490
• PubChem CID: 3788729

理论计算性质

• Acid pKa: 10.346569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 7.7568
• LogD (pH = 7.4): 7.7563705
• Log P: 7.7568054
• 摩尔折射率: 158.1177 cm^3
• 极化性: 62.11204 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 11
• 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