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

• ChemBase编号: 196802
• 分子式: C25H23NO7S
• 平均质量: 481.51762
• 单一同位素质量: 481.11952308
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCC(=O)Oc1c(c2oc(=O)c3c(c2cc1)ccc(c3)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)CCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H23NO7S/c1-15-4-7-18(8-5-15)34(29,30)26-13-12-23(27)32-22-11-10-20-19-9-6-17(31-3)14-21(19)25(28)33-24(20)16(22)2/h4-11,14,26H,12-13H2,1-3H3
• InChIKey: WKOSNIJSGRBXGT-UHFFFAOYSA-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 3-(4-methylbenzenesulfonamido)propanoate
• IUPAC传统名: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl 3-(4-methylbenzenesulfonamido)propanoate

登记号

• PubChem SID: 164252712
• PubChem CID: 1749636

理论计算性质

• Acid pKa: 10.402398
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1430497
• LogD (pH = 7.4): 4.142672
• Log P: 4.1430545
• 摩尔折射率: 125.87 cm^3
• 极化性: 50.299946 Å^3
• 极化表面积: 108.0 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