2-(2,3-difluorophenyl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid

• ChemBase编号: 721578
• 分子式: C15H19F2NO3
• 平均质量: 299.3130664
• 单一同位素质量: 299.13329991
• SMILES: c1(C(N(CC2CCOCC2)C)C(=O)O)c(c(F)ccc1)F
• Canonical SMILES: CN(C(c1cccc(c1F)F)C(=O)O)CC1CCOCC1
• InChI: InChI=1S/C15H19F2NO3/c1-18(9-10-5-7-21-8-6-10)14(15(19)20)11-3-2-4-12(16)13(11)17/h2-4,10,14H,5-9H2,1H3,(H,19,20)
• InChIKey: OKRYQAAGXQCKPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenyl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid
• IUPAC传统名: (2,3-difluorophenyl)[methyl(oxan-4-ylmethyl)amino]acetic acid
• 别名: (2,3-difluorophenyl)[methyl(tetrahydro-2H-pyran-4-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.2133162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41743568
• LogD (pH = 7.4): -0.42697
• Log P: -0.41739145
• 摩尔折射率: 74.1569 cm^3
• 极化性: 28.343773 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: 2.28
• LOG S: -5.4
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5