ethyl 1-(oxan-2-ylmethyl)-1H-imidazole-2-carboxylate

• ChemBase编号: 679808
• 分子式: C12H18N2O3
• 平均质量: 238.28292
• 单一同位素质量: 238.13174245
• SMILES: c1(n(ccn1)CC1OCCCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nccn1CC1CCCCO1
• InChI: InChI=1S/C12H18N2O3/c1-2-16-12(15)11-13-6-7-14(11)9-10-5-3-4-8-17-10/h6-7,10H,2-5,8-9H2,1H3
• InChIKey: PEEHMKOWAWHWLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(oxan-2-ylmethyl)-1H-imidazole-2-carboxylate
• IUPAC传统名: ethyl 1-(oxan-2-ylmethyl)imidazole-2-carboxylate
• 别名: ethyl 1-(tetrahydro-2H-pyran-2-ylmethyl)-1H-imidazole-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4775954
• LogD (pH = 7.4): 1.4794161
• Log P: 1.4794394
• 摩尔折射率: 63.0163 cm^3
• 极化性: 24.39005 Å^3
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -1.97
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 5