1-{4-[(2,6-difluoro-3-methylphenyl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 670632
• 分子式: C16H22F2N2O2
• 平均质量: 312.3548864
• 单一同位素质量: 312.16493439
• SMILES: c1(c(c(ccc1F)C)F)CN1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1c(F)ccc(c1F)C
• InChI: InChI=1S/C16H22F2N2O2/c1-12-4-5-14(17)13(16(12)18)10-19-6-3-7-20(9-8-19)15(21)11-22-2/h4-5H,3,6-11H2,1-2H3
• InChIKey: BMIKAHYZHUNZHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2,6-difluoro-3-methylphenyl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[(2,6-difluoro-3-methylphenyl)methyl]-1,4-diazepan-1-yl}-2-methoxyethanone
• 别名: 1-(2,6-difluoro-3-methylbenzyl)-4-(methoxyacetyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7323027
• LogD (pH = 7.4): 1.6328955
• Log P: 1.6733199
• 摩尔折射率: 81.7148 cm^3
• 极化性: 30.756538 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.44
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4