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

• ChemBase编号: 424706
• 分子式: C15H18FNO2
• 平均质量: 263.3073232
• 单一同位素质量: 263.13215704
• SMILES: c1(C(C(=O)O)N(CC=C)CC=C)cc(c(cc1)F)C
• Canonical SMILES: C=CCN(C(c1ccc(c(c1)C)F)C(=O)O)CC=C
• InChI: InChI=1S/C15H18FNO2/c1-4-8-17(9-5-2)14(15(18)19)12-6-7-13(16)11(3)10-12/h4-7,10,14H,1-2,8-9H2,3H3,(H,18,19)
• InChIKey: QIUPMJVGQQRWKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.572218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0048411
• LogD (pH = 7.4): 0.978897
• Log P: 1.0049846
• 摩尔折射率: 74.0136 cm^3
• 极化性: 28.030169 Å^3
• 极化表面积: 40.54 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: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -4.57
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7