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

• ChemBase编号: 183734
• 分子式: C31H31NO6S
• 平均质量: 545.64594
• 单一同位素质量: 545.18720872
• SMILES: S(=O)(=O)(NC(C(=O)Oc1cc2c(c3c(c(=O)o2)CCC3)cc1CCC)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)C(NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C31H31NO6S/c1-3-8-22-18-26-24-11-7-12-25(24)30(33)38-29(26)19-28(22)37-31(34)27(17-21-9-5-4-6-10-21)32-39(35,36)23-15-13-20(2)14-16-23/h4-6,9-10,13-16,18-19,27,32H,3,7-8,11-12,17H2,1-2H3
• InChIKey: BPKLDKRUGJQLGK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239644
• PubChem CID: 4435536

理论计算性质

• Acid pKa: 10.360466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.7117558
• LogD (pH = 7.4): 6.7113395
• Log P: 6.711761
• 摩尔折射率: 149.0697 cm^3
• 极化性: 58.43566 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 9
• 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