N-{imidazo[1,2-a]pyridin-2-ylmethyl}-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 475402
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCc1nc2n(c1)cccc2
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C19H17N3O3/c1-12-15-7-6-14(24-2)9-16(15)25-18(12)19(23)20-10-13-11-22-8-4-3-5-17(22)21-13/h3-9,11H,10H2,1-2H3,(H,20,23)
• InChIKey: GWIUURJZEHJSEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• 别名: N-(imidazo[1,2-a]pyridin-2-ylmethyl)-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.930714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5389775
• LogD (pH = 7.4): 2.0605907
• Log P: 2.0746853
• 摩尔折射率: 94.2249 cm^3
• 极化性: 36.214622 Å^3
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -5.52
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 4