4-methyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)butanoate

• ChemBase编号: 198356
• 分子式: C21H21NO6S
• 平均质量: 415.45954
• 单一同位素质量: 415.1089584
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1)C)CC)c1ccc(cc1)C
• Canonical SMILES: CC[C@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H21NO6S/c1-4-18(22-29(25,26)16-8-5-13(2)6-9-16)21(24)27-15-7-10-17-14(3)11-20(23)28-19(17)12-15/h5-12,18,22H,4H2,1-3H3/t18-/m1/s1
• InChIKey: UQPSFMUYCINNSE-GOSISDBHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254266
• PubChem CID: 3736597

理论计算性质

• Acid pKa: 10.36158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7989995
• LogD (pH = 7.4): 3.7985847
• Log P: 3.7990048
• 摩尔折射率: 107.5756 cm^3
• 极化性: 42.318813 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds