3-fluoro-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]pyridine-4-carboxamide

• ChemBase编号: 628013
• 分子式: C15H19FN2O2
• 平均质量: 278.3219632
• 单一同位素质量: 278.14305608
• SMILES: C(=O)(c1c(F)cncc1)NC(C(O)(CC=C)CC=C)C
• Canonical SMILES: C=CCC(C(NC(=O)c1ccncc1F)C)(CC=C)O
• InChI: InChI=1S/C15H19FN2O2/c1-4-7-15(20,8-5-2)11(3)18-14(19)12-6-9-17-10-13(12)16/h4-6,9-11,20H,1-2,7-8H2,3H3,(H,18,19)
• InChIKey: WBGNVDUYKDSBOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]pyridine-4-carboxamide
• IUPAC传统名: 3-fluoro-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]pyridine-4-carboxamide
• 别名: N-(2-allyl-2-hydroxy-1-methyl-4-penten-1-yl)-3-fluoroisonicotinamide

理论计算性质

JChem

• Acid pKa: 12.57501
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7223914
• LogD (pH = 7.4): 1.7224196
• Log P: 1.7224225
• 摩尔折射率: 76.1989 cm^3
• 极化性: 28.654358 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.18
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7