3-benzyl-6-chloro-4-methyl-2-oxo-2H-chromen-7-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase编号: 195892
• 分子式: C30H30ClNO6S
• 平均质量: 568.0803
• 单一同位素质量: 567.14823637
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2c(c(c(c(=O)o2)Cc2ccccc2)C)cc1Cl)[C@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1Cl)C)Cc1ccccc1)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C30H30ClNO6S/c1-5-19(3)28(32-39(35,36)22-13-11-18(2)12-14-22)30(34)38-27-17-26-23(16-25(27)31)20(4)24(29(33)37-26)15-21-9-7-6-8-10-21/h6-14,16-17,19,28,32H,5,15H2,1-4H3/t19-,28-/m0/s1
• InChIKey: NIPJHWKVKMUSSO-VKGTZQKMSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-6-chloro-4-methyl-2-oxo-2H-chromen-7-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC传统名: 3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate

登记号

• PubChem SID: 164251802
• PubChem CID: 1799595

理论计算性质

• Acid pKa: 10.360676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 7.1865087
• LogD (pH = 7.4): 7.1860933
• Log P: 7.1865144
• 摩尔折射率: 150.5061 cm^3
• 极化性: 59.30076 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