2-methoxy-1-(4-{[2-(trifluoromethoxy)phenyl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 535646
• 分子式: C16H21F3N2O3
• 平均质量: 346.3447496
• 单一同位素质量: 346.1504272
• SMILES: C(Oc1c(CN2CCN(C(=O)COC)CCC2)cccc1)(F)(F)F
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C16H21F3N2O3/c1-23-12-15(22)21-8-4-7-20(9-10-21)11-13-5-2-3-6-14(13)24-16(17,18)19/h2-3,5-6H,4,7-12H2,1H3
• InChIKey: WGCOBHUHHAQTFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{[2-(trifluoromethoxy)phenyl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{[2-(trifluoromethoxy)phenyl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-(methoxyacetyl)-4-[2-(trifluoromethoxy)benzyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3323408
• LogD (pH = 7.4): 2.2618258
• Log P: 2.3056064
• 摩尔折射率: 79.3111 cm^3
• 极化性: 31.449009 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.67
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6