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

• ChemBase编号: 196484
• 分子式: C26H25NO7S
• 平均质量: 495.5442
• 单一同位素质量: 495.13517315
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2oc(=O)c3c(c2cc1)ccc(c3)OC)C)CC)c1ccc(cc1)C
• Canonical SMILES: CC[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2ccc(c1)OC)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C26H25NO7S/c1-5-22(27-35(30,31)18-9-6-15(2)7-10-18)26(29)33-23-13-12-20-19-11-8-17(32-4)14-21(19)25(28)34-24(20)16(23)3/h6-14,22,27H,5H2,1-4H3/t22-/m1/s1
• InChIKey: CXTCDVNICKPTBZ-JOCHJYFZSA-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)butanoate
• IUPAC传统名: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl 2-(4-methylbenzenesulfonamido)butanoate

登记号

• PubChem SID: 164252394
• PubChem CID: 3793502

理论计算性质

• Acid pKa: 10.36158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.997323
• LogD (pH = 7.4): 4.996908
• Log P: 4.9973283
• 摩尔折射率: 130.1885 cm^3
• 极化性: 52.137943 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