5-ethoxy-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)furan-2-carboxamide

• ChemBase编号: 832162
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c12n(c(cn1)CNC(=O)c1oc(cc1)OCC)cccc2C
• Canonical SMILES: CCOc1ccc(o1)C(=O)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C16H17N3O3/c1-3-21-14-7-6-13(22-14)16(20)18-10-12-9-17-15-11(2)5-4-8-19(12)15/h4-9H,3,10H2,1-2H3,(H,18,20)
• InChIKey: SQRVNLBYHMJLDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethoxy-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 5-ethoxy-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)furan-2-carboxamide
• 别名: 5-ethoxy-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.0016575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5777662
• LogD (pH = 7.4): 1.2963643
• Log P: 1.3404357
• 摩尔折射率: 82.2988 cm^3
• 极化性: 30.581043 Å^3
• 极化表面积: 68.77 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: 2.11
• LOG S: -3.19
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 5