2-(3-acetyl-2-fluorophenyl)-2-{methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}acetic acid

• ChemBase编号: 635078
• 分子式: C16H18FN3O3
• 平均质量: 319.3308232
• 单一同位素质量: 319.13321967
• SMILES: c1(c(c(C(=O)C)ccc1)F)C(N(Cc1n(ccn1)C)C)C(=O)O
• Canonical SMILES: CN(C(c1cccc(c1F)C(=O)C)C(=O)O)Cc1nccn1C
• InChI: InChI=1S/C16H18FN3O3/c1-10(21)11-5-4-6-12(14(11)17)15(16(22)23)20(3)9-13-18-7-8-19(13)2/h4-8,15H,9H2,1-3H3,(H,22,23)
• InChIKey: NMAJJVHQUFFAGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-2-fluorophenyl)-2-{methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}acetic acid
• IUPAC传统名: (3-acetyl-2-fluorophenyl)({methyl[(1-methylimidazol-2-yl)methyl]amino})acetic acid
• 别名: (3-acetyl-2-fluorophenyl){methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.7359939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16288371
• LogD (pH = 7.4): -1.3634121
• Log P: -0.08963058
• 摩尔折射率: 82.8409 cm^3
• 极化性: 31.362154 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 1.4
• LOG S: -4.79
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6