2-(3-fluoro-4-methoxyphenyl)-2-[(1H-imidazol-2-ylmethyl)(methyl)amino]acetic acid

• ChemBase编号: 429054
• 分子式: C14H16FN3O3
• 平均质量: 293.2935432
• 单一同位素质量: 293.11756961
• SMILES: N(C(c1cc(c(cc1)OC)F)C(=O)O)(Cc1ncc[nH]1)C
• Canonical SMILES: COc1ccc(cc1F)C(N(Cc1ncc[nH]1)C)C(=O)O
• InChI: InChI=1S/C14H16FN3O3/c1-18(8-12-16-5-6-17-12)13(14(19)20)9-3-4-11(21-2)10(15)7-9/h3-7,13H,8H2,1-2H3,(H,16,17)(H,19,20)
• InChIKey: IGFBXFFKLNOYIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-methoxyphenyl)-2-[(1H-imidazol-2-ylmethyl)(methyl)amino]acetic acid
• IUPAC传统名: (3-fluoro-4-methoxyphenyl)[(1H-imidazol-2-ylmethyl)(methyl)amino]acetic acid
• 别名: (3-fluoro-4-methoxyphenyl)[(1H-imidazol-2-ylmethyl)(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.5146456
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13437499
• LogD (pH = 7.4): -1.1865606
• Log P: -0.11768233
• 摩尔折射率: 74.0046 cm^3
• 极化性: 28.396177 Å^3
• 极化表面积: 78.45 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: 5
• 质子供体: 2
• Log P: 2.0
• LOG S: -5.12
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6