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

• ChemBase编号: 655339
• 分子式: C16H17FN4OS
• 平均质量: 332.3957832
• 单一同位素质量: 332.1107104
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(Cc1nc(sc1)C)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1cccc(c1)F)Cc1csc(n1)C
• InChI: InChI=1S/C16H17FN4OS/c1-11-18-14(10-23-11)8-21(2)9-16-19-15(20-22-16)7-12-4-3-5-13(17)6-12/h3-6,10H,7-9H2,1-2H3
• InChIKey: TXOQNQJPEHIMPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9378743
• LogD (pH = 7.4): 3.0328653
• Log P: 3.0342214
• 摩尔折射率: 87.846 cm^3
• 极化性: 32.689327 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: 2.15
• LOG S: -2.74
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6