4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase编号: 197536
• 分子式: C27H27NO6S
• 平均质量: 493.57138
• 单一同位素质量: 493.15590859
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2oc(=O)c3c(c2cc1)cccc3)C)[C@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CC[C@@H]([C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2cccc1)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C27H27NO6S/c1-5-17(3)24(28-35(31,32)19-12-10-16(2)11-13-19)27(30)33-23-15-14-21-20-8-6-7-9-22(20)26(29)34-25(21)18(23)4/h6-15,17,24,28H,5H2,1-4H3/t17-,24+/m0/s1
• InChIKey: XHGOLVBCJCMCNG-BXKMTCNYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC传统名: 4-methyl-6-oxobenzo[c]chromen-3-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate

登记号

• PubChem SID: 164253446
• PubChem CID: 1751274

理论计算性质

• Acid pKa: 10.360676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.9645357
• LogD (pH = 7.4): 5.96412
• Log P: 5.964541
• 摩尔折射率: 132.7979 cm^3
• 极化性: 53.294056 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