N-[(4-fluorophenyl)methyl]-3-methyl-N-(prop-2-en-1-yl)pyridine-2-carboxamide

• ChemBase编号: 418948
• 分子式: C17H17FN2O
• 平均质量: 284.3280832
• 单一同位素质量: 284.13249139
• SMILES: C(=O)(c1ncccc1C)N(Cc1ccc(F)cc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1ncccc1C)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H17FN2O/c1-3-11-20(12-14-6-8-15(18)9-7-14)17(21)16-13(2)5-4-10-19-16/h3-10H,1,11-12H2,2H3
• InChIKey: ZTDWAQBZOWTOAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-methyl-N-(prop-2-en-1-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-methyl-N-(prop-2-en-1-yl)pyridine-2-carboxamide
• 别名: N-allyl-N-(4-fluorobenzyl)-3-methylpyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5512125
• LogD (pH = 7.4): 3.5512617
• Log P: 3.5512624
• 摩尔折射率: 81.4338 cm^3
• 极化性: 30.400103 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.93
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5