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

• ChemBase编号: 211420
• 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)CC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCCn1cncc1
• InChI: InChI=1S/C21H21N3O4/c1-13-11-27-18-10-19-16(8-15(13)18)14(2)17(21(26)28-19)9-20(25)23-4-3-6-24-7-5-22-12-24/h5,7-8,10-12H,3-4,6,9H2,1-2H3,(H,23,25)
• InChIKey: YSELGTGEHXAFFG-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-[3-(1H-imidazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[3-(imidazol-1-yl)propyl]acetamide

登记号

• PubChem SID: 164267330
• PubChem CID: 4838302

理论计算性质

• Acid pKa: 14.699372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1259604
• LogD (pH = 7.4): 1.5901312
• Log P: 1.6587965
• 摩尔折射率: 103.8612 cm^3
• 极化性: 40.504837 Å^3
• 极化表面积: 86.36 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