N'-(2-fluoro-5-methylphenyl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)butanediamide

• ChemBase编号: 742592
• 分子式: C17H19FN2O2
• 平均质量: 302.3433632
• 单一同位素质量: 302.14305608
• SMILES: c1(NC(=O)CCC(=O)N(CC#C)CC=C)c(ccc(c1)C)F
• Canonical SMILES: C=CCN(C(=O)CCC(=O)Nc1cc(C)ccc1F)CC#C
• InChI: InChI=1S/C17H19FN2O2/c1-4-10-20(11-5-2)17(22)9-8-16(21)19-15-12-13(3)6-7-14(15)18/h1,5-7,12H,2,8-11H2,3H3,(H,19,21)
• InChIKey: MQZOAQYUASICEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-fluoro-5-methylphenyl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)butanediamide
• IUPAC传统名: N'-(2-fluoro-5-methylphenyl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)succinamide
• 别名: N-allyl-N'-(2-fluoro-5-methylphenyl)-N-prop-2-yn-1-ylsuccinamide

理论计算性质

JChem

• Acid pKa: 11.958689
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2916844
• LogD (pH = 7.4): 2.2916732
• Log P: 2.2916846
• 摩尔折射率: 85.4304 cm^3
• 极化性: 31.248672 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: 2.56
• LOG S: -3.59
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8