[4-({2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methyl)-1,4-oxazepan-6-yl]methanol

• ChemBase编号: 758616
• 分子式: C17H19F3N2O2S
• 平均质量: 372.4051696
• 单一同位素质量: 372.11193352
• SMILES: n1c(scc1CN1CC(COCC1)CO)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OCC1COCCN(C1)Cc1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O2S/c18-17(19,20)14-3-1-13(2-4-14)16-21-15(11-25-16)8-22-5-6-24-10-12(7-22)9-23/h1-4,11-12,23H,5-10H2
• InChIKey: PEIJUAZRQBMKTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methyl)-1,4-oxazepan-6-yl]methanol
• IUPAC传统名: [4-({2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methyl)-1,4-oxazepan-6-yl]methanol
• 别名: [4-({2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methyl)-1,4-oxazepan-6-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.3585615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3149209
• LogD (pH = 7.4): 2.5897565
• Log P: 2.7027094
• 摩尔折射率: 100.2864 cm^3
• 极化性: 34.46816 Å^3
• 极化表面积: 45.59 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: 1
• Log P: 3.5
• LOG S: -3.9
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5