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

• ChemBase编号: 617343
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c1(nc(on1)CCCC(=O)N(CCc1c(ncs1)C)C)c1occc1
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C17H20N4O3S/c1-12-14(25-11-18-12)8-9-21(2)16(22)7-3-6-15-19-17(20-24-15)13-5-4-10-23-13/h4-5,10-11H,3,6-9H2,1-2H3
• InChIKey: ZKCWXLNNIIYSNX-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-(4-methyl-1,3-thiazol-5-yl)ethyl]butanamide
• IUPAC传统名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]butanamide
• 别名: 4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2357156
• LogD (pH = 7.4): 2.2360845
• Log P: 2.2360892
• 摩尔折射率: 105.0887 cm^3
• 极化性: 35.895874 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.12
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 8