3-cyano-5-fluoro-N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)benzamide

• ChemBase编号: 627236
• 分子式: C18H19FN2O2
• 平均质量: 314.3540632
• 单一同位素质量: 314.14305608
• SMILES: N(C(=O)c1cc(C#N)cc(c1)F)(C(C(C)C)C)Cc1occc1
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N(C(C(C)C)C)Cc1ccco1
• InChI: InChI=1S/C18H19FN2O2/c1-12(2)13(3)21(11-17-5-4-6-23-17)18(22)15-7-14(10-20)8-16(19)9-15/h4-9,12-13H,11H2,1-3H3
• InChIKey: UAVOAGCYBSAWNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-5-fluoro-N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)benzamide
• IUPAC传统名: 3-cyano-5-fluoro-N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)benzamide
• 别名: 3-cyano-N-(1,2-dimethylpropyl)-5-fluoro-N-(2-furylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7156343
• LogD (pH = 7.4): 3.7156343
• Log P: 3.7156343
• 摩尔折射率: 86.0343 cm^3
• 极化性: 32.176117 Å^3
• 极化表面积: 57.24 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: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.76
• 极化表面积: 57.24 Å^2
• 可自由旋转的化学键: 5