N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide

• ChemBase编号: 364820
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: C1(C(=O)NC(Cn2cncc2)C(C)(C)C)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C15H25N3O2/c1-14(2,3)12(9-18-8-7-16-11-18)17-13(19)15(5-6-15)10-20-4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,17,19)
• InChIKey: DGQOYFJRPOVIAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-1-(methoxymethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.502083
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9491041
• LogD (pH = 7.4): 1.4134755
• Log P: 1.4805516
• 摩尔折射率: 77.5417 cm^3
• 极化性: 30.418661 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.6
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7