1-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}-1,4-diazepan-5-one

• ChemBase编号: 477401
• 分子式: C16H14F3N3O2S
• 平均质量: 369.3614696
• 单一同位素质量: 369.07588236
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H14F3N3O2S/c17-16(18,19)11-3-1-10(2-4-11)14-21-12(9-25-14)15(24)22-7-5-13(23)20-6-8-22/h1-4,9H,5-8H2,(H,20,23)
• InChIKey: IAALRXSVNIQRSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}-1,4-diazepan-5-one
• 别名: 1-({2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}carbonyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.724467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1787043
• LogD (pH = 7.4): 2.1787045
• Log P: 2.1787047
• 摩尔折射率: 96.3754 cm^3
• 极化性: 32.14858 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 0.67
• LOG S: -2.46
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3