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

• ChemBase编号: 322266
• 分子式: C17H17F3N2O2S
• 平均质量: 370.3892896
• 单一同位素质量: 370.09628345
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)N1CC(OCCC1)C
• Canonical SMILES: CC1OCCCN(C1)C(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N2O2S/c1-11-9-22(7-2-8-24-11)16(23)14-10-25-15(21-14)12-3-5-13(6-4-12)17(18,19)20/h3-6,10-11H,2,7-9H2,1H3
• InChIKey: NXRISNYULPAPBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}-1,4-oxazepane
• IUPAC传统名: 2-methyl-4-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}-1,4-oxazepane
• 别名: 2-methyl-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): 3.4765341
• LogD (pH = 7.4): 3.4765344
• Log P: 3.4765344
• 摩尔折射率: 99.2002 cm^3
• 极化性: 33.38933 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: 2.76
• LOG S: -4.26
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3