3-fluoro-5-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]benzonitrile

• ChemBase编号: 471895
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: N1(C(=O)c2cc(C#N)cc(c2)F)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H22FN3O3/c19-16-8-14(10-20)7-15(9-16)17(23)22-5-6-25-13-18(24,12-22)11-21-3-1-2-4-21/h7-9,24H,1-6,11-13H2
• InChIKey: LCPHTAGNIYZZMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.263913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4518857
• LogD (pH = 7.4): -0.87841535
• Log P: 0.7694117
• 摩尔折射率: 91.3545 cm^3
• 极化性: 34.51933 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -2.94
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3