2-(5-fluoro-2-methoxyphenyl)-2-[methyl(prop-2-en-1-yl)amino]acetic acid

• ChemBase编号: 659808
• 分子式: C13H16FNO3
• 平均质量: 253.2694432
• 单一同位素质量: 253.1114216
• SMILES: c1(C(C(=O)O)N(CC=C)C)c(ccc(c1)F)OC
• Canonical SMILES: CN(C(c1cc(F)ccc1OC)C(=O)O)CC=C
• InChI: InChI=1S/C13H16FNO3/c1-4-7-15(2)12(13(16)17)10-8-9(14)5-6-11(10)18-3/h4-6,8,12H,1,7H2,2-3H3,(H,16,17)
• InChIKey: GBKSKSODHRARQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methoxyphenyl)-2-[methyl(prop-2-en-1-yl)amino]acetic acid
• IUPAC传统名: (5-fluoro-2-methoxyphenyl)[methyl(prop-2-en-1-yl)amino]acetic acid
• 别名: [allyl(methyl)amino](5-fluoro-2-methoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.1633477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39243925
• LogD (pH = 7.4): -0.48689118
• Log P: -0.3915119
• 摩尔折射率: 66.2729 cm^3
• 极化性: 25.382618 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -3.46
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6