2-(2,3-dihydro-1-benzofuran-6-yl)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

• ChemBase编号: 227673
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: n1c(c[nH]c1)CCNC(=O)Cc1cc2OCCc2cc1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCC2)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H17N3O2/c19-15(17-5-3-13-9-16-10-18-13)8-11-1-2-12-4-6-20-14(12)7-11/h1-2,7,9-10H,3-6,8H2,(H,16,18)(H,17,19)
• InChIKey: HVKQVUFSTMHISN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1-benzofuran-6-yl)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1-benzofuran-6-yl)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

登记号

• PubChem SID: 164283583
• PubChem CID: 71754796

理论计算性质

• Acid pKa: 13.099389
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.045332488
• LogD (pH = 7.4): 0.7824056
• Log P: 0.83443254
• 摩尔折射率: 75.6019 cm^3
• 极化性: 28.86439 Å^3
• 极化表面积: 67.01 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