N-(3-methoxy-2,2-dimethylpropyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide

• ChemBase编号: 454785
• 分子式: C14H27NO2
• 平均质量: 241.36968
• 单一同位素质量: 241.20417911
• SMILES: C1(C(C1C(=O)NCC(COC)(C)C)(C)C)(C)C
• Canonical SMILES: COCC(CNC(=O)C1C(C1(C)C)(C)C)(C)C
• InChI: InChI=1S/C14H27NO2/c1-12(2,9-17-7)8-15-11(16)10-13(3,4)14(10,5)6/h10H,8-9H2,1-7H3,(H,15,16)
• InChIKey: XMFARTRZKKFXRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxy-2,2-dimethylpropyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• IUPAC传统名: N-(3-methoxy-2,2-dimethylpropyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• 别名: N-(3-methoxy-2,2-dimethylpropyl)-2,2,3,3-tetramethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.220844
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1319747
• LogD (pH = 7.4): 2.1319757
• Log P: 2.1319757
• 摩尔折射率: 69.4774 cm^3
• 极化性: 27.68496 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.02
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5