2-(2-fluoro-5-methoxyphenyl)-2-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}acetic acid

• ChemBase编号: 707604
• 分子式: C15H17FN2O4
• 平均质量: 308.3048832
• 单一同位素质量: 308.11723525
• SMILES: c1(C(N(Cc2onc(c2)C)C)C(=O)O)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)C(N(Cc1onc(c1)C)C)C(=O)O)F
• InChI: InChI=1S/C15H17FN2O4/c1-9-6-11(22-17-9)8-18(2)14(15(19)20)12-7-10(21-3)4-5-13(12)16/h4-7,14H,8H2,1-3H3,(H,19,20)
• InChIKey: JTIIIXHHUGNGSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-5-methoxyphenyl)-2-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}acetic acid
• IUPAC传统名: (2-fluoro-5-methoxyphenyl)({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino})acetic acid
• 别名: (2-fluoro-5-methoxyphenyl){methyl[(3-methylisoxazol-5-yl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.9326265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06474063
• LogD (pH = 7.4): -1.4524132
• Log P: 0.22172545
• 摩尔折射率: 77.6338 cm^3
• 极化性: 29.360968 Å^3
• 极化表面积: 75.8 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: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -5.49
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6