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

• ChemBase编号: 211796
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NCCCN(C)C
• Canonical SMILES: CN(CCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)C
• InChI: InChI=1S/C21H26N2O4/c1-12-14(3)26-18-11-19-16(9-15(12)18)13(2)17(21(25)27-19)10-20(24)22-7-6-8-23(4)5/h9,11H,6-8,10H2,1-5H3,(H,22,24)
• InChIKey: FWTRZRHNXQFVJN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267706
• PubChem CID: 4839142

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3537769
• LogD (pH = 7.4): 0.07742194
• Log P: 1.9700755
• 摩尔折射率: 105.0895 cm^3
• 极化性: 41.06533 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.758173

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds