3-cyano-5-fluoro-N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 497677
• 分子式: C18H18FN3O2
• 平均质量: 327.3528232
• 单一同位素质量: 327.13830505
• SMILES: C(=O)(N(Cc1cnccc1)C(CO)CC)c1cc(C#N)cc(c1)F
• Canonical SMILES: CCC(N(C(=O)c1cc(F)cc(c1)C#N)Cc1cccnc1)CO
• InChI: InChI=1S/C18H18FN3O2/c1-2-17(12-23)22(11-13-4-3-5-21-10-13)18(24)15-6-14(9-20)7-16(19)8-15/h3-8,10,17,23H,2,11-12H2,1H3
• InChIKey: LIVGVNHSZHFMCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-5-fluoro-N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 3-cyano-5-fluoro-N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: 3-cyano-5-fluoro-N-[1-(hydroxymethyl)propyl]-N-(pyridin-3-ylmethyl)benzamide

理论计算性质

JChem

• 极化性: 33.197025 Å^3
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.093755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9535812
• LogD (pH = 7.4): 2.0248232
• Log P: 2.0258324
• 摩尔折射率: 88.5586 cm^3

Provided by Chembridge

• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -1.79