8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 3-(1H-indol-3-yl)-2-(4-methylbenzenesulfonamido)propanoate

• ChemBase编号: 197467
• 分子式: C33H28N2O7S
• 平均质量: 596.64962
• 单一同位素质量: 596.16172225
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2oc(=O)c3c(c2cc1)ccc(c3)OC)C)Cc1c[nH]c2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C33H28N2O7S/c1-19-8-11-23(12-9-19)43(38,39)35-29(16-21-18-34-28-7-5-4-6-24(21)28)33(37)41-30-15-14-26-25-13-10-22(40-3)17-27(25)32(36)42-31(26)20(30)2/h4-15,17-18,29,34-35H,16H2,1-3H3/t29-/m1/s1
• InChIKey: RQGGROYNGMIGSC-GDLZYMKVSA-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-(1H-indol-3-yl)-2-(4-methylbenzenesulfonamido)propanoate
• IUPAC传统名: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl 3-(1H-indol-3-yl)-2-(4-methylbenzenesulfonamido)propanoate

登记号

• PubChem SID: 164253377
• PubChem CID: 1751158

理论计算性质

• Acid pKa: 10.360461
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 6.229889
• LogD (pH = 7.4): 6.229473
• Log P: 6.229894
• 摩尔折射率: 161.37 cm^3
• 极化性: 65.079544 Å^3
• 极化表面积: 123.79 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