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

• ChemBase编号: 529217
• 分子式: C15H14FN3OS
• 平均质量: 303.3545632
• 单一同位素质量: 303.0841613
• SMILES: n1c(csc1CN(Cc1nocc1)C)c1ccc(cc1)F
• Canonical SMILES: CN(Cc1ccon1)Cc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C15H14FN3OS/c1-19(8-13-6-7-20-18-13)9-15-17-14(10-21-15)11-2-4-12(16)5-3-11/h2-7,10H,8-9H2,1H3
• InChIKey: OQJXXEDNVQHELE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: {[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(isoxazol-3-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6708357
• LogD (pH = 7.4): 2.9868996
• Log P: 2.9928699
• 摩尔折射率: 79.6491 cm^3
• 极化性: 31.332918 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.74
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5