2-(4-fluoro-3-methylphenyl)-2-[(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amino]acetic acid

• ChemBase编号: 610141
• 分子式: C21H20FNO2
• 平均质量: 337.3874032
• 单一同位素质量: 337.14780711
• SMILES: c1(C(C(=O)O)N(CC#Cc2ccccc2)CC=C)cc(c(cc1)F)C
• Canonical SMILES: C=CCN(C(c1ccc(c(c1)C)F)C(=O)O)CC#Cc1ccccc1
• InChI: InChI=1S/C21H20FNO2/c1-3-13-23(14-7-10-17-8-5-4-6-9-17)20(21(24)25)18-11-12-19(22)16(2)15-18/h3-6,8-9,11-12,15,20H,1,13-14H2,2H3,(H,24,25)
• InChIKey: RIDRBGSDYRQPIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-3-methylphenyl)-2-[(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amino]acetic acid
• IUPAC传统名: (4-fluoro-3-methylphenyl)[(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amino]acetic acid
• 别名: [allyl(3-phenylprop-2-yn-1-yl)amino](4-fluoro-3-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.038579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1292725
• LogD (pH = 7.4): 2.0924618
• Log P: 3.188259
• 摩尔折射率: 95.0954 cm^3
• 极化性: 36.7529 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.92
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 8