3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase编号: 196809
• 分子式: C31H33NO6S
• 平均质量: 547.66182
• 单一同位素质量: 547.20285878
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2oc(=O)c(c(c2cc1)C)Cc1ccccc1)C)[C@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CC[C@@H]([C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C31H33NO6S/c1-6-20(3)28(32-39(35,36)24-14-12-19(2)13-15-24)31(34)37-27-17-16-25-21(4)26(18-23-10-8-7-9-11-23)30(33)38-29(25)22(27)5/h7-17,20,28,32H,6,18H2,1-5H3/t20-,28+/m0/s1
• InChIKey: OGGGNHVDFFTDDP-WTYVLRPYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC传统名: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate

登记号

• PubChem SID: 164252719
• PubChem CID: 1749664

理论计算性质

• Acid pKa: 10.360676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 7.0958858
• LogD (pH = 7.4): 7.09547
• Log P: 7.095891
• 摩尔折射率: 150.7425 cm^3
• 极化性: 59.163986 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 9
• 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