N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 422815
• 分子式: C17H16N6O2S
• 平均质量: 368.41294
• 单一同位素质量: 368.10554478
• SMILES: c12nc(cn1ncs2)C(NC(=O)CCc1nc(no1)c1ccccc1)C
• Canonical SMILES: O=C(NC(c1cn2c(n1)scn2)C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H16N6O2S/c1-11(13-9-23-17(20-13)26-10-18-23)19-14(24)7-8-15-21-16(22-25-15)12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,19,24)
• InChIKey: VIGSGBZTODHUNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.822266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7659893
• LogD (pH = 7.4): 2.766447
• Log P: 2.7664545
• 摩尔折射率: 128.2735 cm^3
• 极化性: 36.55283 Å^3
• 极化表面积: 98.21 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: 1.61
• LOG S: -3.26
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 6