N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 435888
• 分子式: C17H18F4N4O2
• 平均质量: 386.3440328
• 单一同位素质量: 386.13658872
• SMILES: C(=O)(N1CC(Cn2nccc2)OCCC1)Nc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: Fc1cc(NC(=O)N2CCCOC(C2)Cn2cccn2)cc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F4N4O2/c18-13-7-12(17(19,20)21)8-14(9-13)23-16(26)24-4-2-6-27-15(10-24)11-25-5-1-3-22-25/h1,3,5,7-9,15H,2,4,6,10-11H2,(H,23,26)
• InChIKey: REWBIIIYOZYSGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.6629715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4759915
• LogD (pH = 7.4): 2.4761167
• Log P: 2.4761205
• 摩尔折射率: 102.1837 cm^3
• 极化性: 32.924065 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.16
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4