2-(2-fluoro-4-methylphenyl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid

• ChemBase编号: 622524
• 分子式: C16H22FNO3
• 平均质量: 295.3491832
• 单一同位素质量: 295.15837179
• SMILES: c1(C(N(CC2CCOCC2)C)C(=O)O)c(cc(cc1)C)F
• Canonical SMILES: CN(C(c1ccc(cc1F)C)C(=O)O)CC1CCOCC1
• InChI: InChI=1S/C16H22FNO3/c1-11-3-4-13(14(17)9-11)15(16(19)20)18(2)10-12-5-7-21-8-6-12/h3-4,9,12,15H,5-8,10H2,1-2H3,(H,19,20)
• InChIKey: VPRPCFYACYERCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-4-methylphenyl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid
• IUPAC传统名: (2-fluoro-4-methylphenyl)[methyl(oxan-4-ylmethyl)amino]acetic acid
• 别名: (2-fluoro-4-methylphenyl)[methyl(tetrahydro-2H-pyran-4-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.5380505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.046920042
• LogD (pH = 7.4): -0.050718207
• Log P: -0.046971545
• 摩尔折射率: 78.9817 cm^3
• 极化性: 30.35149 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -5.8
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5