3,5-difluoro-N-(1-hydroxybutan-2-yl)-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide

• ChemBase编号: 584026
• 分子式: C18H20F2N2O2
• 平均质量: 334.3604064
• 单一同位素质量: 334.14928433
• SMILES: c1(C(=O)N(Cc2c(C)cccc2)C(CO)CC)ncc(cc1F)F
• Canonical SMILES: CCC(N(C(=O)c1ncc(cc1F)F)Cc1ccccc1C)CO
• InChI: InChI=1S/C18H20F2N2O2/c1-3-15(11-23)22(10-13-7-5-4-6-12(13)2)18(24)17-16(20)8-14(19)9-21-17/h4-9,15,23H,3,10-11H2,1-2H3
• InChIKey: XNNFDOOHMXGDJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-N-(1-hydroxybutan-2-yl)-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide
• IUPAC传统名: 3,5-difluoro-N-(1-hydroxybutan-2-yl)-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide
• 别名: 3,5-difluoro-N-[1-(hydroxymethyl)propyl]-N-(2-methylbenzyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.21171
• LogD (pH = 7.4): 3.21171
• Log P: 3.21171
• 摩尔折射率: 87.7226 cm^3
• 极化性: 32.84122 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.08
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6