2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]acetamide

• ChemBase编号: 218450
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N[C@@H]([C@H](CC)C)CO
• Canonical SMILES: OC[C@H]([C@H](CC)C)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C21H25NO5/c1-5-11(2)17(9-23)22-20(24)7-16-13(4)15-6-14-12(3)10-26-18(14)8-19(15)27-21(16)25/h6,8,10-11,17,23H,5,7,9H2,1-4H3,(H,22,24)/t11-,17+/m0/s1
• InChIKey: OTTYLCPRZGJZJH-APPDUMDISA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]acetamide
• IUPAC传统名: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]acetamide

登记号

• PubChem SID: 164274360
• PubChem CID: 16408414

理论计算性质

• Acid pKa: 14.521708
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7504466
• LogD (pH = 7.4): 2.7504468
• Log P: 2.7504468
• 摩尔折射率: 101.363 cm^3
• 极化性: 40.239067 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