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

• ChemBase编号: 217695
• 分子式: C22H29NO5
• 平均质量: 387.46936
• 单一同位素质量: 387.20457303
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N[C@@H](C(C)C)CO
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C22H29NO5/c1-12(2)17(11-24)23-20(25)9-16-13(3)15-8-14-6-7-22(4,5)28-18(14)10-19(15)27-21(16)26/h8,10,12,17,24H,6-7,9,11H2,1-5H3,(H,23,25)/t17-/m1/s1
• InChIKey: RHHNPXVWGJKNMX-QGZVFWFLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273605
• PubChem CID: 16407692

理论计算性质

• Acid pKa: 14.500933
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6572707
• LogD (pH = 7.4): 2.657271
• Log P: 2.657271
• 摩尔折射率: 106.3105 cm^3
• 极化性: 41.348827 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 5
• 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