N-[2-fluoro-3-(trifluoromethyl)phenyl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 831418
• 分子式: C14H16F4N2O3
• 平均质量: 336.2820528
• 单一同位素质量: 336.10970526
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1c(c(C(F)(F)F)ccc1)F
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C14H16F4N2O3/c15-12-10(14(16,17)18)2-1-3-11(12)19-13(22)20-4-5-23-8-9(6-20)7-21/h1-3,9,21H,4-8H2,(H,19,22)
• InChIKey: BRNAODOPQMIJDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-fluoro-3-(trifluoromethyl)phenyl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-[2-fluoro-3-(trifluoromethyl)phenyl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-[2-fluoro-3-(trifluoromethyl)phenyl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.324695
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4904959
• LogD (pH = 7.4): 1.4904475
• Log P: 1.4904966
• 摩尔折射率: 75.5054 cm^3
• 极化性: 27.264029 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 1.2
• LOG S: -2.68
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3