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

• ChemBase编号: 203252
• 分子式: C30H31NO6S
• 平均质量: 533.63524
• 单一同位素质量: 533.18720872
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c(c2oc(=O)c(c(c2cc1)C)Cc1ccccc1)C)C(C)C)c1ccc(cc1)C
• Canonical SMILES: CC([C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C30H31NO6S/c1-18(2)27(31-38(34,35)23-13-11-19(3)12-14-23)30(33)36-26-16-15-24-20(4)25(17-22-9-7-6-8-10-22)29(32)37-28(24)21(26)5/h6-16,18,27,31H,17H2,1-5H3/t27-/m0/s1
• InChIKey: MVYDIUREGJBVCO-MHZLTWQESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259162
• PubChem CID: 1765985

理论计算性质

• Acid pKa: 10.360709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.651317
• LogD (pH = 7.4): 6.6509013
• Log P: 6.6513224
• 摩尔折射率: 146.1415 cm^3
• 极化性: 57.32378 Å^3
• 极化表面积: 98.77 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

• 分类: Derivatives & analogs of Natural Compounds