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

• ChemBase编号: 526856
• 分子式: C17H17FN2O2
• 平均质量: 300.3274832
• 单一同位素质量: 300.12740601
• SMILES: C(=O)(c1c(F)cncc1)N(Cc1c(OC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1ccncc1F)Cc1ccccc1OC
• InChI: InChI=1S/C17H17FN2O2/c1-3-10-20(12-13-6-4-5-7-16(13)22-2)17(21)14-8-9-19-11-15(14)18/h3-9,11H,1,10,12H2,2H3
• InChIKey: UMNHHHIQHYMLMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)pyridine-4-carboxamide
• IUPAC传统名: 3-fluoro-N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)pyridine-4-carboxamide
• 别名: N-allyl-3-fluoro-N-(2-methoxybenzyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4942918
• LogD (pH = 7.4): 2.494319
• Log P: 2.4943194
• 摩尔折射率: 83.2278 cm^3
• 极化性: 31.163094 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 2.57
• LOG S: -3.58
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6