3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

• ChemBase编号: 197522
• 分子式: C30H29NO6S
• 平均质量: 531.61936
• 单一同位素质量: 531.17155865
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c2c3c(c(=O)oc2cc(c1)C)CCCC3)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: O=C([C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)Oc1cc(C)cc2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C30H29NO6S/c1-19-12-14-22(15-13-19)38(34,35)31-25(18-21-8-4-3-5-9-21)30(33)37-27-17-20(2)16-26-28(27)23-10-6-7-11-24(23)29(32)36-26/h3-5,8-9,12-17,25,31H,6-7,10-11,18H2,1-2H3/t25-/m0/s1
• InChIKey: QGYLMWCPPLCOIW-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate
• IUPAC传统名: 3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

登记号

• PubChem SID: 164253432
• PubChem CID: 1751254

理论计算性质

• Acid pKa: 10.360466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.2671866
• LogD (pH = 7.4): 6.266771
• Log P: 6.2671924
• 摩尔折射率: 144.4687 cm^3
• 极化性: 56.598568 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 7
• 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