6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl 3-(4-methylbenzenesulfonamido)propanoate

• ChemBase编号: 197725
• 分子式: C21H20ClNO6S
• 平均质量: 449.9046
• 单一同位素质量: 449.06998605
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCC(=O)Oc1cc2c(c(c(c(=O)o2)C)C)cc1Cl
• Canonical SMILES: O=C(Oc1cc2oc(=O)c(c(c2cc1Cl)C)C)CCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H20ClNO6S/c1-12-4-6-15(7-5-12)30(26,27)23-9-8-20(24)28-19-11-18-16(10-17(19)22)13(2)14(3)21(25)29-18/h4-7,10-11,23H,8-9H2,1-3H3
• InChIKey: VICMAXULEIDDMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl 3-(4-methylbenzenesulfonamido)propanoate
• IUPAC传统名: 6-chloro-3,4-dimethyl-2-oxochromen-7-yl 3-(4-methylbenzenesulfonamido)propanoate

登记号

• PubChem SID: 164253635
• PubChem CID: 1751757

理论计算性质

• Acid pKa: 10.402398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9443214
• LogD (pH = 7.4): 3.9439437
• Log P: 3.9443262
• 摩尔折射率: 112.419 cm^3
• 极化性: 44.251472 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