N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 218603
• 分子式: C22H27NO5
• 平均质量: 385.45348
• 单一同位素质量: 385.18892297
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)N[C@@H]([C@H](CC)C)CO)C)c(co3)C)C
• Canonical SMILES: CC[C@@H]([C@H](NC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)CO)C
• InChI: InChI=1S/C22H27NO5/c1-6-11(2)16(9-24)23-18(25)8-15-14(5)20-17(28-22(15)26)7-12(3)19-13(4)10-27-21(19)20/h7,10-11,16,24H,6,8-9H2,1-5H3,(H,23,25)/t11-,16+/m0/s1
• InChIKey: JXBLFUWWCZGAPH-MEDUHNTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164274513
• PubChem CID: 16408557

理论计算性质

• Acid pKa: 14.490149
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.263868
• LogD (pH = 7.4): 3.263868
• Log P: 3.263868
• 摩尔折射率: 106.4042 cm^3
• 极化性: 42.004635 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6
• 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