3-[(2-fluorophenyl)formamido]-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]propanamide

• ChemBase编号: 351298
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: c1(C(=O)NCCC(=O)NC(C(O)(CC=C)CC=C)C)c(F)cccc1
• Canonical SMILES: C=CCC(C(NC(=O)CCNC(=O)c1ccccc1F)C)(CC=C)O
• InChI: InChI=1S/C19H25FN2O3/c1-4-11-19(25,12-5-2)14(3)22-17(23)10-13-21-18(24)15-8-6-7-9-16(15)20/h4-9,14,25H,1-2,10-13H2,3H3,(H,21,24)(H,22,23)
• InChIKey: WHRGZUNKFJBBDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]propanamide
• 别名: N-{3-[(2-allyl-2-hydroxy-1-methylpent-4-en-1-yl)amino]-3-oxopropyl}-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.187186
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0718243
• LogD (pH = 7.4): 2.0718238
• Log P: 2.0718246
• 摩尔折射率: 95.8587 cm^3
• 极化性: 36.284546 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.04
• LOG S: -3.48
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 10