N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 722766
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n12c(nc(c1)CNC(=O)c1cc(OCC(=C)C)ccc1)ccc(c2)C
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C20H21N3O2/c1-14(2)13-25-18-6-4-5-16(9-18)20(24)21-10-17-12-23-11-15(3)7-8-19(23)22-17/h4-9,11-12H,1,10,13H2,2-3H3,(H,21,24)
• InChIKey: TYTOPJRJNXPOBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.410392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2321756
• LogD (pH = 7.4): 2.9429185
• Log P: 2.970172
• 摩尔折射率: 98.951 cm^3
• 极化性: 37.112694 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.86
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6