8-hexyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 4-(4-methylbenzenesulfonamidomethyl)cyclohexane-1-carboxylate

• ChemBase编号: 181054
• 分子式: C33H41NO6S
• 平均质量: 579.74674
• 单一同位素质量: 579.26545904
• SMILES: S(=O)(=O)(NCC1CCC(C(=O)Oc2cc3c(c4c(c(=O)o3)CCC4)cc2CCCCCC)CC1)c1ccc(cc1)C
• Canonical SMILES: CCCCCCc1cc2c(cc1OC(=O)C1CCC(CC1)CNS(=O)(=O)c1ccc(cc1)C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C33H41NO6S/c1-3-4-5-6-8-25-19-29-27-9-7-10-28(27)33(36)40-31(29)20-30(25)39-32(35)24-15-13-23(14-16-24)21-34-41(37,38)26-17-11-22(2)12-18-26/h11-12,17-20,23-24,34H,3-10,13-16,21H2,1-2H3
• InChIKey: RVNYFXAZUZWRMP-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 4-(4-methylbenzenesulfonamidomethyl)cyclohexane-1-carboxylate
• IUPAC传统名: 8-hexyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 4-(4-methylbenzenesulfonamidomethyl)cyclohexane-1-carboxylate

登记号

• PubChem SID: 164236964
• PubChem CID: 3850848

理论计算性质

• Acid pKa: 10.403189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 7.6794157
• LogD (pH = 7.4): 7.679039
• Log P: 7.6794205
• 摩尔折射率: 159.6601 cm^3
• 极化性: 62.847076 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