N-[(3-methyl-1-benzofuran-2-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 844910
• 分子式: C18H15N3O2
• 平均质量: 305.3306
• 单一同位素质量: 305.11642674
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCc1c(c2c(o1)cccc2)C
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C18H15N3O2/c1-12-14-4-2-3-5-15(14)23-16(12)10-20-18(22)13-6-7-17-19-8-9-21(17)11-13/h2-9,11H,10H2,1H3,(H,20,22)
• InChIKey: XCSROHPEMPWDIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.052395
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5195991
• LogD (pH = 7.4): 2.1260726
• Log P: 2.1508849
• 摩尔折射率: 88.2839 cm^3
• 极化性: 33.693527 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -5.13
• 极化表面积: 59.54 Å^2
• 可自由旋转的化学键: 3