4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase编号: 195437
• 分子式: C25H29NO6S
• 平均质量: 471.56586
• 单一同位素质量: 471.17155865
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c(c2c(c(cc(=O)o2)CC)cc1)C)[C@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2CC)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C25H29NO6S/c1-6-16(4)23(26-33(29,30)19-10-8-15(3)9-11-19)25(28)31-21-13-12-20-18(7-2)14-22(27)32-24(20)17(21)5/h8-14,16,23,26H,6-7H2,1-5H3/t16-,23-/m0/s1
• InChIKey: JMWAZPNUMIIFAI-HJPURHCSSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC传统名: 4-ethyl-8-methyl-2-oxochromen-7-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate

登记号

• PubChem SID: 164251347
• PubChem CID: 1748960

理论计算性质

• Acid pKa: 10.360676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.566531
• LogD (pH = 7.4): 5.5661154
• Log P: 5.5665364
• 摩尔折射率: 126.2904 cm^3
• 极化性: 49.588947 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 8
• 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