6-chloro-N-[(2-ethoxypyridin-3-yl)methyl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 836289
• 分子式: C16H14ClFN4O2
• 平均质量: 348.7593632
• 单一同位素质量: 348.07893161
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)F)C(=O)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1nc2n(c1F)cc(cc2)Cl
• InChI: InChI=1S/C16H14ClFN4O2/c1-2-24-16-10(4-3-7-19-16)8-20-15(23)13-14(18)22-9-11(17)5-6-12(22)21-13/h3-7,9H,2,8H2,1H3,(H,20,23)
• InChIKey: MUVXTHKXPQHIBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-[(2-ethoxypyridin-3-yl)methyl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N-[(2-ethoxypyridin-3-yl)methyl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N-[(2-ethoxypyridin-3-yl)methyl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.445922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.154941
• LogD (pH = 7.4): 2.1555786
• Log P: 2.1556218
• 摩尔折射率: 88.4962 cm^3
• 极化性: 32.69185 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.01
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5