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

• ChemBase编号: 642350
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(nc(on1)CCCC(=O)N(Cc1nc(sc1)C(C)C)C)c1occc1
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H22N4O3S/c1-12(2)18-19-13(11-26-18)10-22(3)16(23)8-4-7-15-20-17(21-25-15)14-6-5-9-24-14/h5-6,9,11-12H,4,7-8,10H2,1-3H3
• InChIKey: XBFVNBUBKPAPAK-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-methyl-N-{[2-(propan-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-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylbutanamide
• 别名: 4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylbutanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.68

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1694736
• LogD (pH = 7.4): 3.1700659
• Log P: 3.1700733
• 摩尔折射率: 108.9676 cm^3
• 极化性: 37.727364 Å^3
• 极化表面积: 85.26 Å^2