7-chloro-3,5-dimethyl-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 859872
• 分子式: C20H18ClN3O2
• 平均质量: 367.82882
• 单一同位素质量: 367.10875451
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)NCc1nc2n(c1)c(ccc2)C
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)NCc1nc2n(c1)c(C)ccc2
• InChI: InChI=1S/C20H18ClN3O2/c1-11-7-15-13(3)18(26-19(15)16(21)8-11)20(25)22-9-14-10-24-12(2)5-4-6-17(24)23-14/h4-8,10H,9H2,1-3H3,(H,22,25)
• InChIKey: KNGGXFKPMOKMRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3,5-dimethyl-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-chloro-3,5-dimethyl-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-benzofuran-2-carboxamide
• 别名: 7-chloro-3,5-dimethyl-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.921399
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9825327
• LogD (pH = 7.4): 3.533713
• Log P: 3.549384
• 摩尔折射率: 102.7574 cm^3
• 极化性: 39.12284 Å^3
• 极化表面积: 59.54 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: 4
• 质子供体: 1
• Log P: 4.47
• LOG S: -6.76
• 极化表面积: 59.54 Å^2
• 可自由旋转的化学键: 3