N-[2-(1H-imidazol-4-yl)ethyl]-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 219320
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)NCCc1nc[nH]c1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C)NCCc1nc[nH]c1
• InChI: InChI=1S/C22H23N3O4/c1-11-7-17-20(21-19(11)12(2)14(4)28-21)13(3)16(22(27)29-17)8-18(26)24-6-5-15-9-23-10-25-15/h7,9-10H,5-6,8H2,1-4H3,(H,23,25)(H,24,26)
• InChIKey: RBRKYGDSSWZMBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164275230
• PubChem CID: 16409228

理论计算性质

• 质子供体: 2
• LogD (pH = 5.5): 1.5402802
• LogD (pH = 7.4): 2.2773533
• Log P: 2.3293803
• 摩尔折射率: 108.9908 cm^3
• 极化性: 42.191772 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
• Acid pKa: 13.089991
• 质子受体: 3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds