6-hydroxy-N-{3-[(trifluoromethyl)sulfanyl]phenyl}-1,4-oxazepane-4-carboxamide

• ChemBase编号: 559871
• 分子式: C13H15F3N2O3S
• 平均质量: 336.3300096
• 单一同位素质量: 336.07554801
• SMILES: C(=O)(N1CC(O)COCC1)Nc1cc(SC(F)(F)F)ccc1
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C13H15F3N2O3S/c14-13(15,16)22-11-3-1-2-9(6-11)17-12(20)18-4-5-21-8-10(19)7-18/h1-3,6,10,19H,4-5,7-8H2,(H,17,20)
• InChIKey: SGOYDUWLOKAPNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-N-{3-[(trifluoromethyl)sulfanyl]phenyl}-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-hydroxy-N-{3-[(trifluoromethyl)sulfanyl]phenyl}-1,4-oxazepane-4-carboxamide
• 别名: 6-hydroxy-N-{3-[(trifluoromethyl)thio]phenyl}-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.049392
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4446535
• LogD (pH = 7.4): 2.4446526
• Log P: 2.4446535
• 摩尔折射率: 77.4136 cm^3
• 极化性: 28.661644 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: 1.1
• LOG S: -2.59
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3