N-[2-(dimethylamino)ethyl]-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 219061
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)NCCN(C)C)C
• Canonical SMILES: CN(CCNC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C)C
• InChI: InChI=1S/C21H26N2O4/c1-11-9-16-19(20-18(11)12(2)14(4)26-20)13(3)15(21(25)27-16)10-17(24)22-7-8-23(5)6/h9H,7-8,10H2,1-6H3,(H,22,24)
• InChIKey: WYTCNRQUYHUHCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164274971
• PubChem CID: 16408985

理论计算性质

• Acid pKa: 14.700403
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.46460623
• LogD (pH = 7.4): 1.2838889
• Log P: 2.423537
• 摩尔折射率: 105.2653 cm^3
• 极化性: 40.98998 Å^3
• 极化表面积: 71.78 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