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

• ChemBase编号: 839490
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CCc1nc(no1)c1occc1)C)C
• Canonical SMILES: O=C(N(C(c1nc(sc1C)C)C)C)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C17H20N4O3S/c1-10(16-11(2)25-12(3)18-16)21(4)15(22)8-7-14-19-17(20-24-14)13-6-5-9-23-13/h5-6,9-10H,7-8H2,1-4H3
• InChIKey: WSOKLLSZUGQZOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7587883
• LogD (pH = 7.4): 2.7620602
• Log P: 2.7621021
• 摩尔折射率: 104.7154 cm^3
• 极化性: 35.81913 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.43
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 6