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

• ChemBase编号: 219705
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCc1c[nH]cn1
• InChI: InChI=1S/C20H19N3O4/c1-11-9-26-17-7-18-15(5-14(11)17)12(2)16(20(25)27-18)6-19(24)22-4-3-13-8-21-10-23-13/h5,7-10H,3-4,6H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: UPXKAISGGIDYCS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275615
• PubChem CID: 16409597

理论计算性质

• Acid pKa: 13.09026
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8272975
• LogD (pH = 7.4): 1.5643706
• Log P: 1.6163976
• 摩尔折射率: 98.7999 cm^3
• 极化性: 38.66494 Å^3
• 极化表面积: 97.22 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