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

• ChemBase编号: 639853
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c12nc(cn1CCS2)CNC(=O)CCc1nc(no1)c1ccccc1
• Canonical SMILES: O=C(NCc1cn2c(n1)SCC2)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H17N5O2S/c23-14(18-10-13-11-22-8-9-25-17(22)19-13)6-7-15-20-16(21-24-15)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,18,23)
• InChIKey: KRTVAGAFNPZBHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.785741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4292638
• LogD (pH = 7.4): 2.4711487
• Log P: 2.471711
• 摩尔折射率: 106.5464 cm^3
• 极化性: 36.65369 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.81
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6