3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase编号: 197174
• 分子式: C27H31NO6S
• 平均质量: 497.60314
• 单一同位素质量: 497.18720872
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c2c3c(c(=O)oc2cc(c1)C)CCCC3)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(C[C@@H](C(=O)Oc1cc(C)cc2c1c1CCCCc1c(=O)o2)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C27H31NO6S/c1-16(2)13-22(28-35(31,32)19-11-9-17(3)10-12-19)27(30)34-24-15-18(4)14-23-25(24)20-7-5-6-8-21(20)26(29)33-23/h9-12,14-16,22,28H,5-8,13H2,1-4H3/t22-/m0/s1
• InChIKey: DCRUGNFMXLAURS-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC传统名: 3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate

登记号

• PubChem SID: 164253084
• PubChem CID: 1750558

理论计算性质

• Acid pKa: 10.361514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.8649707
• LogD (pH = 7.4): 5.864556
• Log P: 5.864976
• 摩尔折射率: 133.5233 cm^3
• 极化性: 52.54113 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