[1-(dimethyl-1,3-thiazol-4-yl)ethyl]({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine

• ChemBase编号: 493712
• 分子式: C18H21FN4OS
• 平均质量: 360.4489432
• 单一同位素质量: 360.14201053
• SMILES: c1(nc(sc1C)C)C(N(Cc1nc(no1)Cc1c(F)cccc1)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C18H21FN4OS/c1-11(18-12(2)25-13(3)20-18)23(4)10-17-21-16(22-24-17)9-14-7-5-6-8-15(14)19/h5-8,11H,9-10H2,1-4H3
• InChIKey: JWFBDNSMUIQSTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl]({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl]({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9942212
• LogD (pH = 7.4): 4.22815
• Log P: 4.232121
• 摩尔折射率: 97.3962 cm^3
• 极化性: 36.274845 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.53
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6