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

• ChemBase编号: 184202
• 分子式: C34H37NO6S
• 平均质量: 587.72568
• 单一同位素质量: 587.23415891
• SMILES: S(=O)(=O)(NC(C(=O)Oc1cc2c(c3c(c(=O)o2)CCC3)cc1CCCCCC)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: CCCCCCc1cc2c(cc1OC(=O)C(NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C34H37NO6S/c1-3-4-5-9-13-25-21-29-27-14-10-15-28(27)33(36)41-32(29)22-31(25)40-34(37)30(20-24-11-7-6-8-12-24)35-42(38,39)26-18-16-23(2)17-19-26/h6-8,11-12,16-19,21-22,30,35H,3-5,9-10,13-15,20H2,1-2H3
• InChIKey: VXRZVJKCPOIALJ-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)-3-phenylpropanoate
• IUPAC传统名: 8-hexyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

登记号

• PubChem SID: 164240112
• PubChem CID: 3803858

理论计算性质

• Acid pKa: 10.360466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 8.045462
• LogD (pH = 7.4): 8.045046
• Log P: 8.045466
• 摩尔折射率: 162.8727 cm^3
• 极化性: 63.956764 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 12
• 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