N-(oxan-4-ylmethyl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 225751
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC1CCOCC1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCC1CCOCC1
• InChI: InChI=1S/C22H25NO5/c1-12-11-27-20-14(3)21-17(8-16(12)20)13(2)18(22(25)28-21)9-19(24)23-10-15-4-6-26-7-5-15/h8,11,15H,4-7,9-10H2,1-3H3,(H,23,24)
• InChIKey: RCEPRBRTIBCANA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-4-ylmethyl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(oxan-4-ylmethyl)-2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164281661
• PubChem CID: 71753525

理论计算性质

• Acid pKa: 14.758558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6271179
• LogD (pH = 7.4): 2.627118
• Log P: 2.627118
• 摩尔折射率: 105.39 cm^3
• 极化性: 41.350174 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 4
• 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