N-(2,2-dimethyloxan-4-yl)-N,1-dimethyl-1H-imidazole-2-carboxamide

• ChemBase编号: 462023
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(C(=O)N(C2CC(OCC2)(C)C)C)n(ccn1)C
• Canonical SMILES: CN(C(=O)c1nccn1C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C13H21N3O2/c1-13(2)9-10(5-8-18-13)16(4)12(17)11-14-6-7-15(11)3/h6-7,10H,5,8-9H2,1-4H3
• InChIKey: CMVJURWRDGNNJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-N,1-dimethyl-1H-imidazole-2-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-N,1-dimethylimidazole-2-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N,1-dimethyl-1H-imidazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.41068187
• LogD (pH = 7.4): 0.41230622
• Log P: 0.41232696
• 摩尔折射率: 69.791 cm^3
• 极化性: 26.465221 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.64
• LOG S: -1.58
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 2