N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-imidazole-1-carboxamide

• ChemBase编号: 280975
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: n1(C(=O)NCCc2cc3c(OCCO3)cc2)cncc1
• Canonical SMILES: O=C(n1cncc1)NCCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C14H15N3O3/c18-14(17-6-5-15-10-17)16-4-3-11-1-2-12-13(9-11)20-8-7-19-12/h1-2,5-6,9-10H,3-4,7-8H2,(H,16,18)
• InChIKey: DBDAQZVUYBOVAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-imidazole-1-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]imidazole-1-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-imidazole-1-carboxamide

登记号

• MDL号: MFCD11099717
• PubChem SID: 180666506
• PubChem CID: 39871246

理论计算性质

• Acid pKa: 15.31878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59040445
• LogD (pH = 7.4): 0.590975
• Log P: 0.59098226
• 摩尔折射率: 72.1815 cm^3
• 极化性: 27.783354 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.478

产品相关信息

• 纯度: 95%