3-fluoro-5-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]benzonitrile

• ChemBase编号: 831136
• 分子式: C14H15FN2O3
• 平均质量: 278.2789032
• 单一同位素质量: 278.10667057
• SMILES: N1(C(=O)c2cc(C#N)cc(c2)F)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cc(F)cc(c1)C#N
• InChI: InChI=1S/C14H15FN2O3/c15-13-4-10(6-16)3-12(5-13)14(19)17-1-2-20-9-11(7-17)8-18/h3-5,11,18H,1-2,7-9H2
• InChIKey: ZMXMMTFUBPIRKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]benzonitrile
• IUPAC传统名: 3-fluoro-5-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]benzonitrile
• 别名: 3-fluoro-5-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.357725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41521963
• LogD (pH = 7.4): 0.41521975
• Log P: 0.41521975
• 摩尔折射率: 70.792 cm^3
• 极化性: 26.39563 Å^3
• 极化表面积: 73.56 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: 4
• 质子供体: 1
• Log P: -1.0
• LOG S: -1.95
• 极化表面积: 73.56 Å^2
• 可自由旋转的化学键: 2