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

• ChemBase编号: 225436
• 分子式: C23H27NO5
• 平均质量: 397.46418
• 单一同位素质量: 397.18892297
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC1CC(OCC1)(C)C)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C23H27NO5/c1-12-11-27-20-14(3)21-17(8-16(12)20)13(2)18(22(26)29-21)9-19(25)24-15-6-7-28-23(4,5)10-15/h8,11,15H,6-7,9-10H2,1-5H3,(H,24,25)
• InChIKey: LLZPJQLBOZEXEQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281346
• PubChem CID: 56763637

理论计算性质

• Acid pKa: 14.71681
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.863669
• LogD (pH = 7.4): 2.863669
• Log P: 2.863669
• 摩尔折射率: 109.629 cm^3
• 极化性: 43.190155 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 3
• 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