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

• ChemBase编号: 195457
• 分子式: C31H27NO7S
• 平均质量: 557.61358
• 单一同位素质量: 557.15082321
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2oc(=O)c3c(c2cc1)ccc(c3)OC)C)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C31H27NO7S/c1-19-9-12-23(13-10-19)40(35,36)32-27(17-21-7-5-4-6-8-21)31(34)38-28-16-15-25-24-14-11-22(37-3)18-26(24)30(33)39-29(25)20(28)2/h4-16,18,27,32H,17H2,1-3H3/t27-/m1/s1
• InChIKey: LWUBMMKZXDMQSS-HHHXNRCGSA-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)-3-phenylpropanoate
• IUPAC传统名: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

登记号

• PubChem SID: 164251367
• PubChem CID: 1749014

理论计算性质

• Acid pKa: 10.360466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 6.131127
• LogD (pH = 7.4): 6.130711
• Log P: 6.131132
• 摩尔折射率: 150.2835 cm^3
• 极化性: 59.87963 Å^3
• 极化表面积: 108.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

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