N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase编号: 219506
• 分子式: C23H31NO6S
• 平均质量: 449.56034
• 单一同位素质量: 449.18720872
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)N[C@@H](CCSC)CO)OC(CC1)(C)C
• Canonical SMILES: CSCC[C@H](NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)CO
• InChI: InChI=1S/C23H31NO6S/c1-13-14(2)22(27)29-21-16-6-8-23(3,4)30-17(16)10-18(20(13)21)28-12-19(26)24-15(11-25)7-9-31-5/h10,15,25H,6-9,11-12H2,1-5H3,(H,24,26)/t15-/m0/s1
• InChIKey: BPRGJCSWZULBEQ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC传统名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

登记号

• PubChem SID: 164275416
• PubChem CID: 16409408

理论计算性质

• Acid pKa: 13.404066
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6171892
• LogD (pH = 7.4): 2.617189
• Log P: 2.6171892
• 摩尔折射率: 120.685 cm^3
• 极化性: 46.950302 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds