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

• ChemBase编号: 219783
• 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(c(c(o1)C)C)c2)C)CC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C21H21N3O4/c1-11-13(3)27-18-8-19-16(6-15(11)18)12(2)17(21(26)28-19)7-20(25)23-5-4-14-9-22-10-24-14/h6,8-10H,4-5,7H2,1-3H3,(H,22,24)(H,23,25)
• InChIKey: PNZMDHRPDDZICX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275693
• PubChem CID: 16409674

理论计算性质

• Acid pKa: 13.089662
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0268588
• LogD (pH = 7.4): 1.763932
• Log P: 1.8159589
• 摩尔折射率: 103.9496 cm^3
• 极化性: 40.426666 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