4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}butanamide

• ChemBase编号: 858245
• 分子式: C18H16N6O3S
• 平均质量: 396.42304
• 单一同位素质量: 396.1004594
• SMILES: c1(nc(on1)CCCC(=O)NCc1nc(sc1)c1nccnc1)c1occc1
• Canonical SMILES: O=C(NCc1csc(n1)c1cnccn1)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H16N6O3S/c25-15(4-1-5-16-23-17(24-27-16)14-3-2-8-26-14)21-9-12-11-28-18(22-12)13-10-19-6-7-20-13/h2-3,6-8,10-11H,1,4-5,9H2,(H,21,25)
• InChIKey: WMYOJSDJYPFFNC-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-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}butanamide
• IUPAC传统名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}butanamide
• 别名: 4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.281301
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5117728
• LogD (pH = 7.4): 1.5117735
• Log P: 1.5117735
• 摩尔折射率: 120.8446 cm^3
• 极化性: 38.96468 Å^3
• 极化表面积: 119.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.55
• 极化表面积: 119.83 Å^2
• 可自由旋转的化学键: 8