4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl 3-(4-methylbenzenesulfonamido)propanoate

• ChemBase编号: 195943
• 分子式: C22H23NO6S
• 平均质量: 429.48612
• 单一同位素质量: 429.12460846
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCC(=O)Oc1c2c(cc(=O)oc2cc(c1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OC(=O)CCNS(=O)(=O)c1ccc(cc1)C)cc(c2)C
• InChI: InChI=1S/C22H23NO6S/c1-4-16-13-21(25)29-19-12-15(3)11-18(22(16)19)28-20(24)9-10-23-30(26,27)17-7-5-14(2)6-8-17/h5-8,11-13,23H,4,9-10H2,1-3H3
• InChIKey: DGWDJMAEVHOOQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl 3-(4-methylbenzenesulfonamido)propanoate
• IUPAC传统名: 4-ethyl-7-methyl-2-oxochromen-5-yl 3-(4-methylbenzenesulfonamido)propanoate

登记号

• PubChem SID: 164251853
• PubChem CID: 1799709

理论计算性质

• Acid pKa: 10.402398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9027162
• LogD (pH = 7.4): 3.9023385
• Log P: 3.9027212
• 摩尔折射率: 112.8993 cm^3
• 极化性: 44.0809 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds