2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-(6-hydroxy-1,4-oxazepan-4-yl)ethan-1-one

• ChemBase编号: 702858
• 分子式: C15H18FN3O4
• 平均质量: 323.3195232
• 单一同位素质量: 323.12813429
• SMILES: n1c([nH]c2c1cc(cc2)F)COCC(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)COCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C15H18FN3O4/c16-10-1-2-12-13(5-10)18-14(17-12)8-23-9-15(21)19-3-4-22-7-11(20)6-19/h1-2,5,11,20H,3-4,6-9H2,(H,17,18)
• InChIKey: OSQMWEOLQSAVOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-(6-hydroxy-1,4-oxazepan-4-yl)ethan-1-one
• IUPAC传统名: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone
• 别名: 4-{[(5-fluoro-1H-benzimidazol-2-yl)methoxy]acetyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 11.262046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4523828
• LogD (pH = 7.4): -0.38035378
• Log P: -0.37929344
• 摩尔折射率: 78.8162 cm^3
• 极化性: 31.598309 Å^3
• 极化表面积: 87.68 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: 5
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.15
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 4