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

• ChemBase编号: 600391
• 分子式: C17H18F3N3OS
• 平均质量: 369.4045296
• 单一同位素质量: 369.11226787
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3OS/c1-22-7-2-8-23(10-9-22)16(24)14-11-25-15(21-14)12-3-5-13(6-4-12)17(18,19)20/h3-6,11H,2,7-10H2,1H3
• InChIKey: BHAIPSUMRDFYKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0429277
• LogD (pH = 7.4): 2.715843
• Log P: 3.1255794
• 摩尔折射率: 101.757 cm^3
• 极化性: 34.15936 Å^3
• 极化表面积: 36.44 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: 2.72
• LOG S: -4.22
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3