3-[(2-fluorophenyl)formamido]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)propanamide

• ChemBase编号: 861692
• 分子式: C16H17FN2O2
• 平均质量: 288.3167832
• 单一同位素质量: 288.12740601
• SMILES: c1(C(=O)NCCC(=O)N(CC#C)CC=C)c(F)cccc1
• Canonical SMILES: C=CCN(C(=O)CCNC(=O)c1ccccc1F)CC#C
• InChI: InChI=1S/C16H17FN2O2/c1-3-11-19(12-4-2)15(20)9-10-18-16(21)13-7-5-6-8-14(13)17/h1,4-8H,2,9-12H2,(H,18,21)
• InChIKey: UCEVLPJVFOHTTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.259924
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5050025
• LogD (pH = 7.4): 1.505002
• Log P: 1.5050025
• 摩尔折射率: 79.392 cm^3
• 极化性: 29.289944 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.99
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8