N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 218195
• 分子式: C22H27NO5S
• 平均质量: 417.51848
• 单一同位素质量: 417.16099397
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)CO
• InChI: InChI=1S/C22H27NO5S/c1-12-14(3)27-19-10-20-18(9-17(12)19)13(2)16(22(26)28-20)5-6-21(25)23-15(11-24)7-8-29-4/h9-10,15,24H,5-8,11H2,1-4H3,(H,23,25)/t15-/m0/s1
• InChIKey: IDNAHKMBOUVNFY-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164274105
• PubChem CID: 16408173

理论计算性质

• Acid pKa: 14.7508
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.71394
• LogD (pH = 7.4): 2.713941
• Log P: 2.7139413
• 摩尔折射率: 114.6058 cm^3
• 极化性: 45.0638 Å^3
• 极化表面积: 88.77 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