N-(3-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 821430
• 分子式: C13H17FN2O3
• 平均质量: 268.2840832
• 单一同位素质量: 268.12232063
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1cc(F)ccc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C13H17FN2O3/c14-11-2-1-3-12(6-11)15-13(18)16-4-5-19-9-10(7-16)8-17/h1-3,6,10,17H,4-5,7-9H2,(H,15,18)
• InChIKey: OTDHJIXISHGJOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(3-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-(3-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.860038
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.61264807
• LogD (pH = 7.4): 0.61264664
• Log P: 0.61264807
• 摩尔折射率: 69.5317 cm^3
• 极化性: 25.889555 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.23
• LOG S: -2.66
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2