3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[2-(1H-imidazol-4-yl)ethyl]propanamide

• ChemBase编号: 218665
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCc1c[nH]cn1
• InChI: InChI=1S/C21H21N3O4/c1-12-10-27-18-8-19-17(7-16(12)18)13(2)15(21(26)28-19)3-4-20(25)23-6-5-14-9-22-11-24-14/h7-11H,3-6H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: XNZHOWFNCRMHDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[2-(1H-imidazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[2-(1H-imidazol-4-yl)ethyl]propanamide

登记号

• PubChem SID: 164274575
• PubChem CID: 16408618

理论计算性质

• Acid pKa: 13.096637
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2718657
• LogD (pH = 7.4): 2.0089393
• Log P: 2.0609663
• 摩尔折射率: 103.4009 cm^3
• 极化性: 40.50431 Å^3
• 极化表面积: 97.22 Å^2
• 可自由旋转的化学键: 6
• 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