4-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}-1,4-oxazepane

• ChemBase编号: 785578
• 分子式: C16H15F3N2O2S
• 平均质量: 356.3627096
• 单一同位素质量: 356.08063339
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)N1CCCOCC1
• Canonical SMILES: O=C(c1csc(n1)c1ccc(cc1)C(F)(F)F)N1CCOCCC1
• InChI: InChI=1S/C16H15F3N2O2S/c17-16(18,19)12-4-2-11(3-5-12)14-20-13(10-24-14)15(22)21-6-1-8-23-9-7-21/h2-5,10H,1,6-9H2
• InChIKey: RHBSZFWPONHHME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}-1,4-oxazepane
• IUPAC传统名: 4-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}-1,4-oxazepane
• 别名: 4-({2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}carbonyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.059959
• LogD (pH = 7.4): 3.0599594
• Log P: 3.0599594
• 摩尔折射率: 94.7814 cm^3
• 极化性: 31.575933 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.74
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3