2-[2-fluoro-6-(propan-2-yloxy)phenyl]-2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}acetic acid

• ChemBase编号: 765882
• 分子式: C17H22FN3O3
• 平均质量: 335.3732832
• 单一同位素质量: 335.1645198
• SMILES: c1(C(N(Cc2nc(c[nH]2)C)C)C(=O)O)c(OC(C)C)cccc1F
• Canonical SMILES: CC(Oc1cccc(c1C(N(Cc1[nH]cc(n1)C)C)C(=O)O)F)C
• InChI: InChI=1S/C17H22FN3O3/c1-10(2)24-13-7-5-6-12(18)15(13)16(17(22)23)21(4)9-14-19-8-11(3)20-14/h5-8,10,16H,9H2,1-4H3,(H,19,20)(H,22,23)
• InChIKey: OLCBEBVMBGGCDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-fluoro-6-(propan-2-yloxy)phenyl]-2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}acetic acid
• IUPAC传统名: (2-fluoro-6-isopropoxyphenyl)({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino})acetic acid
• 别名: (2-fluoro-6-isopropoxyphenyl){methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.9611824
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.44532773
• LogD (pH = 7.4): -0.69210505
• Log P: 0.51192045
• 摩尔折射率: 87.7635 cm^3
• 极化性: 33.809464 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.44
• LOG S: -6.65
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7