4-methyl-2-oxo-3-propyl-2H-chromen-7-yl (2R)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate

• ChemBase编号: 184056
• 分子式: C25H29NO6S
• 平均质量: 471.56586
• 单一同位素质量: 471.17155865
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1)C)CCC)C(C)C)c1ccc(cc1)C
• Canonical SMILES: CCCc1c(=O)oc2c(c1C)ccc(c2)OC(=O)[C@@H](C(C)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H29NO6S/c1-6-7-21-17(5)20-13-10-18(14-22(20)32-24(21)27)31-25(28)23(15(2)3)26-33(29,30)19-11-8-16(4)9-12-19/h8-15,23,26H,6-7H2,1-5H3/t23-/m1/s1
• InChIKey: YJWVNXRJLBVTEM-HSZRJFAPSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-oxo-3-propyl-2H-chromen-7-yl (2R)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate
• IUPAC传统名: 4-methyl-2-oxo-3-propylchromen-7-yl (2R)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate

登记号

• PubChem SID: 164239966
• PubChem CID: 982032

理论计算性质

• Acid pKa: 10.360709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.4486604
• LogD (pH = 7.4): 5.4482446
• Log P: 5.4486656
• 摩尔折射率: 125.6063 cm^3
• 极化性: 49.662235 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