N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase编号: 217783
• 分子式: C22H29NO5S
• 平均质量: 419.53436
• 单一同位素质量: 419.17664403
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)CO
• InChI: InChI=1S/C22H29NO5S/c1-13-16-9-14-5-7-22(2,3)28-18(14)11-19(16)27-21(26)17(13)10-20(25)23-15(12-24)6-8-29-4/h9,11,15,24H,5-8,10,12H2,1-4H3,(H,23,25)/t15-/m0/s1
• InChIKey: OQZARHJZEWVBDA-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC传统名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

登记号

• PubChem SID: 164273693
• PubChem CID: 16407778

理论计算性质

• Acid pKa: 14.50153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.421204
• LogD (pH = 7.4): 2.421204
• Log P: 2.421204
• 摩尔折射率: 114.4036 cm^3
• 极化性: 44.412994 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7
• 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