N-[2-(1H-imidazol-4-yl)ethyl]-2,2-dimethyloxane-4-carboxamide

• ChemBase编号: 831168
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: n1c(c[nH]c1)CCNC(=O)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C13H21N3O2/c1-13(2)7-10(4-6-18-13)12(17)15-5-3-11-8-14-9-16-11/h8-10H,3-7H2,1-2H3,(H,14,16)(H,15,17)
• InChIKey: KOQYFFSCYBFTGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2,2-dimethyloxane-4-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.100744
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5530673
• LogD (pH = 7.4): 0.18400607
• Log P: 0.23603295
• 摩尔折射率: 68.9149 cm^3
• 极化性: 26.743744 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.06
• LOG S: -2.29
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4