ethyl 1-[4-(oxolan-2-ylmethoxy)phenyl]-1H-imidazole-2-carboxylate

• ChemBase编号: 654008
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(n(c2ccc(OCC3OCCC3)cc2)ccn1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nccn1c1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C17H20N2O4/c1-2-21-17(20)16-18-9-10-19(16)13-5-7-14(8-6-13)23-12-15-4-3-11-22-15/h5-10,15H,2-4,11-12H2,1H3
• InChIKey: NYVJRHVDKFIRQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[4-(oxolan-2-ylmethoxy)phenyl]-1H-imidazole-2-carboxylate
• IUPAC传统名: ethyl 1-[4-(oxolan-2-ylmethoxy)phenyl]imidazole-2-carboxylate
• 别名: ethyl 1-[4-(tetrahydrofuran-2-ylmethoxy)phenyl]-1H-imidazole-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5343113
• LogD (pH = 7.4): 2.5351472
• Log P: 2.535158
• 摩尔折射率: 94.9754 cm^3
• 极化性: 33.540707 Å^3
• 极化表面积: 62.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.71
• 极化表面积: 62.58 Å^2
• 可自由旋转的化学键: 7