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

• ChemBase编号: 196669
• 分子式: C24H21NO7S
• 平均质量: 467.49104
• 单一同位素质量: 467.10387302
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCC(=O)Oc1cc2oc(=O)c3c(c2cc1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OC(=O)CCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H21NO7S/c1-15-3-7-18(8-4-15)33(28,29)25-12-11-23(26)31-17-6-10-20-19-9-5-16(30-2)13-21(19)24(27)32-22(20)14-17/h3-10,13-14,25H,11-12H2,1-2H3
• InChIKey: URUKSWOUHCBGFP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252579
• PubChem CID: 1749370

理论计算性质

• Acid pKa: 10.402398
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6296282
• LogD (pH = 7.4): 3.6292505
• Log P: 3.629633
• 摩尔折射率: 120.8288 cm^3
• 极化性: 48.53612 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