N-cyclobutyl-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase编号: 472663
• 分子式: C16H20FNO
• 平均质量: 261.3345032
• 单一同位素质量: 261.15289249
• SMILES: C1(C(C1)(C)C)(C(=O)NC1CCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1(CC1(C)C)c1ccc(cc1)F)NC1CCC1
• InChI: InChI=1S/C16H20FNO/c1-15(2)10-16(15,11-6-8-12(17)9-7-11)14(19)18-13-4-3-5-13/h6-9,13H,3-5,10H2,1-2H3,(H,18,19)
• InChIKey: QEKHSKTUFJSEOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC传统名: N-cyclobutyl-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
• 别名: N-cyclobutyl-1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.840019
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.3029034
• LogD (pH = 7.4): 3.3029037
• Log P: 3.3029037
• 摩尔折射率: 72.4101 cm^3
• 极化性: 28.144098 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.63
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 3