N-(3-fluoro-2-methylphenyl)-2-[(prop-2-en-1-yl)(prop-2-yn-1-yl)amino]acetamide

• ChemBase编号: 492230
• 分子式: C15H17FN2O
• 平均质量: 260.3066832
• 单一同位素质量: 260.13249139
• SMILES: c1(c(NC(=O)CN(CC#C)CC=C)cccc1F)C
• Canonical SMILES: C=CCN(CC(=O)Nc1cccc(c1C)F)CC#C
• InChI: InChI=1S/C15H17FN2O/c1-4-9-18(10-5-2)11-15(19)17-14-8-6-7-13(16)12(14)3/h1,5-8H,2,9-11H2,3H3,(H,17,19)
• InChIKey: ZXZJJXRNQFRGFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluoro-2-methylphenyl)-2-[(prop-2-en-1-yl)(prop-2-yn-1-yl)amino]acetamide
• IUPAC传统名: N-(3-fluoro-2-methylphenyl)-2-[prop-2-en-1-yl(prop-2-yn-1-yl)amino]acetamide
• 别名: 2-[allyl(prop-2-yn-1-yl)amino]-N-(3-fluoro-2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.177089
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1243794
• LogD (pH = 7.4): 2.7022052
• Log P: 2.7179108
• 摩尔折射率: 76.3505 cm^3
• 极化性: 27.863081 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.51
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7