8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 2-(4-methylbenzenesulfonamido)propanoate

• ChemBase编号: 196777
• 分子式: C25H23NO7S
• 平均质量: 481.51762
• 单一同位素质量: 481.11952308
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2oc(=O)c3c(c2cc1)ccc(c3)OC)C)C)c1ccc(cc1)C
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C25H23NO7S/c1-14-5-8-18(9-6-14)34(29,30)26-16(3)24(27)32-22-12-11-20-19-10-7-17(31-4)13-21(19)25(28)33-23(20)15(22)2/h5-13,16,26H,1-4H3/t16-/m1/s1
• InChIKey: BRYLPBDMTRHMQC-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 2-(4-methylbenzenesulfonamido)propanoate
• IUPAC传统名: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl 2-(4-methylbenzenesulfonamido)propanoate

登记号

• PubChem SID: 164252687
• PubChem CID: 1749574

理论计算性质

• Acid pKa: 10.362447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4748006
• LogD (pH = 7.4): 4.4743867
• Log P: 4.474806
• 摩尔折射率: 125.6645 cm^3
• 极化性: 50.29973 Å^3
• 极化表面积: 108.0 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

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds