1-{4-[(5-fluoro-2-methylphenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 524920
• 分子式: C15H21FN2O2
• 平均质量: 280.3378432
• 单一同位素质量: 280.15870614
• SMILES: N1(C(=O)C)CC(CN(Cc2c(ccc(c2)F)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1cc(F)ccc1C
• InChI: InChI=1S/C15H21FN2O2/c1-11-3-4-14(16)7-13(11)8-17-5-6-18(12(2)19)10-15(20)9-17/h3-4,7,15,20H,5-6,8-10H2,1-2H3
• InChIKey: QGVVECUPPVGIEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-fluoro-2-methylphenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(5-fluoro-2-methylphenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-(5-fluoro-2-methylbenzyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7419825
• LogD (pH = 7.4): 0.7793065
• Log P: 1.0144448
• 摩尔折射率: 76.1421 cm^3
• 极化性: 29.124537 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 1.08
• LOG S: -2.17
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2