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

• ChemBase编号: 697108
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: c1(nc(on1)CCCC(=O)NCc1nc2n(c1)CCS2)c1occc1
• Canonical SMILES: O=C(NCc1cn2c(n1)SCC2)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C16H17N5O3S/c22-13(17-9-11-10-21-6-8-25-16(21)18-11)4-1-5-14-19-15(20-24-14)12-3-2-7-23-12/h2-3,7,10H,1,4-6,8-9H2,(H,17,22)
• InChIKey: DCNGBGPOHKUREE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.484403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9050992
• LogD (pH = 7.4): 1.9469838
• Log P: 1.9475461
• 摩尔折射率: 103.5383 cm^3
• 极化性: 35.43693 Å^3
• 极化表面积: 98.98 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: 0.51
• LOG S: -2.25
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 7