N-(2-{[(2-fluorophenyl)methyl]sulfanyl}phenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide

• ChemBase编号: 762355
• 分子式: C19H21FN2O3S
• 平均质量: 376.4450432
• 单一同位素质量: 376.12569176
• SMILES: C(=O)(N1CC(O)COCC1)Nc1c(SCc2c(F)cccc2)cccc1
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1ccccc1SCc1ccccc1F
• InChI: InChI=1S/C19H21FN2O3S/c20-16-6-2-1-5-14(16)13-26-18-8-4-3-7-17(18)21-19(24)22-9-10-25-12-15(23)11-22/h1-8,15,23H,9-13H2,(H,21,24)
• InChIKey: FHZOCSFRRQPEBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(2-fluorophenyl)methyl]sulfanyl}phenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(2-{[(2-fluorophenyl)methyl]sulfanyl}phenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide
• 别名: N-{2-[(2-fluorobenzyl)thio]phenyl}-6-hydroxy-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.403447
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8675416
• LogD (pH = 7.4): 2.8675375
• Log P: 2.8675416
• 摩尔折射率: 102.0652 cm^3
• 极化性: 38.459568 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 1.12
• LOG S: -2.9
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4