N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 481026
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c12n(cc(n1)CNC(=O)CCc1oc(nn1)c1cscc1)ccc(c2)C
• Canonical SMILES: O=C(NCc1cn2c(n1)cc(cc2)C)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C18H17N5O2S/c1-12-4-6-23-10-14(20-15(23)8-12)9-19-16(24)2-3-17-21-22-18(25-17)13-5-7-26-11-13/h4-8,10-11H,2-3,9H2,1H3,(H,19,24)
• InChIKey: BXMARUKEFSCKIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.844696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6752052
• LogD (pH = 7.4): 1.2151717
• Log P: 1.2302287
• 摩尔折射率: 110.2539 cm^3
• 极化性: 37.310123 Å^3
• 极化表面积: 85.32 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: 6
• 质子供体: 1
• Log P: 0.72
• LOG S: -5.18
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 6