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

• ChemBase编号: 405703
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c1(nnc(o1)CCC(=O)NCCc1nc2n(c1)cccc2)c1cscc1
• Canonical SMILES: O=C(CCc1nnc(o1)c1ccsc1)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C18H17N5O2S/c24-16(4-5-17-21-22-18(25-17)13-7-10-26-12-13)19-8-6-14-11-23-9-2-1-3-15(23)20-14/h1-3,7,9-12H,4-6,8H2,(H,19,24)
• InChIKey: ZGWFHUDEESAUOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.055753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22540106
• LogD (pH = 7.4): 0.9273755
• Log P: 0.95382005
• 摩尔折射率: 109.9121 cm^3
• 极化性: 37.386456 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.29
• LOG S: -5.15
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 7