3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 2-(4-methylbenzenesulfonamido)butanoate

• ChemBase编号: 195849
• 分子式: C23H25NO6S
• 平均质量: 443.5127
• 单一同位素质量: 443.14025853
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c2c(c(c(=O)oc2cc(c1)C)C)C)CC)c1ccc(cc1)C
• Canonical SMILES: CC[C@H](C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H25NO6S/c1-6-18(24-31(27,28)17-9-7-13(2)8-10-17)23(26)30-20-12-14(3)11-19-21(20)15(4)16(5)22(25)29-19/h7-12,18,24H,6H2,1-5H3/t18-/m1/s1
• InChIKey: NVWCLVOUKONUCQ-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 2-(4-methylbenzenesulfonamido)butanoate
• IUPAC传统名: 3,4,7-trimethyl-2-oxochromen-5-yl 2-(4-methylbenzenesulfonamido)butanoate

登记号

• PubChem SID: 164251759
• PubChem CID: 3746309

理论计算性质

• Acid pKa: 10.36158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7079716
• LogD (pH = 7.4): 4.7075567
• Log P: 4.707977
• 摩尔折射率: 116.9739 cm^3
• 极化性: 45.91591 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