7-fluoro-N,3-dimethyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 436914
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)N(Cc1n2c(nc1C)cccc2)C
• Canonical SMILES: CN(C(=O)c1oc2c(c1C)cccc2F)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C20H18FN3O2/c1-12-14-7-6-8-15(21)19(14)26-18(12)20(25)23(3)11-16-13(2)22-17-9-4-5-10-24(16)17/h4-10H,11H2,1-3H3
• InChIKey: HMPDTAOJPALAQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N,3-dimethyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-fluoro-N,3-dimethyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1-benzofuran-2-carboxamide
• 别名: 7-fluoro-N,3-dimethyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8985204
• LogD (pH = 7.4): 2.5466557
• Log P: 2.568634
• 摩尔折射率: 97.866 cm^3
• 极化性: 36.969036 Å^3
• 极化表面积: 50.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -4.92
• 极化表面积: 50.75 Å^2
• 可自由旋转的化学键: 3