1-(4-fluorophenyl)-N-(furan-3-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 387749
• 分子式: C15H14FNO2
• 平均质量: 259.2755632
• 单一同位素质量: 259.10085691
• SMILES: C1(CC1)(C(=O)NCc1cocc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCc1cocc1
• InChI: InChI=1S/C15H14FNO2/c16-13-3-1-12(2-4-13)15(6-7-15)14(18)17-9-11-5-8-19-10-11/h1-5,8,10H,6-7,9H2,(H,17,18)
• InChIKey: CFMWRHACRAXTMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-(furan-3-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-(furan-3-ylmethyl)cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-(3-furylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.055011
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.6704228
• LogD (pH = 7.4): 2.6704228
• Log P: 2.6704228
• 摩尔折射率: 68.7002 cm^3
• 极化性: 26.149712 Å^3
• 极化表面积: 42.24 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: 2
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.76
• 极化表面积: 42.24 Å^2
• 可自由旋转的化学键: 4