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

• ChemBase编号: 824262
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c12n(c(cn1)CNC(=O)c1sc(cc1)C1OCCC1)cccc2C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C18H19N3O2S/c1-12-4-2-8-21-13(10-19-17(12)21)11-20-18(22)16-7-6-15(24-16)14-5-3-9-23-14/h2,4,6-8,10,14H,3,5,9,11H2,1H3,(H,20,22)
• InChIKey: OPLATMYYJOANSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.88653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6157507
• LogD (pH = 7.4): 2.3343513
• Log P: 2.3784235
• 摩尔折射率: 94.8951 cm^3
• 极化性: 35.33258 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.69
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4