methyl 4-[(7-oxo-4-{2-[3-(trifluoromethyl)phenyl]acetyl}-1,4-diazepan-1-yl)methyl]benzoate

• ChemBase编号: 844450
• 分子式: C23H23F3N2O4
• 平均质量: 448.4349296
• 单一同位素质量: 448.16099189
• SMILES: N1(C(=O)CCN(C(=O)Cc2cc(C(F)(F)F)ccc2)CC1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCN(CCC1=O)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H23F3N2O4/c1-32-22(31)18-7-5-16(6-8-18)15-28-12-11-27(10-9-20(28)29)21(30)14-17-3-2-4-19(13-17)23(24,25)26/h2-8,13H,9-12,14-15H2,1H3
• InChIKey: ODPNQKYNVKJERE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(7-oxo-4-{2-[3-(trifluoromethyl)phenyl]acetyl}-1,4-diazepan-1-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(7-oxo-4-{2-[3-(trifluoromethyl)phenyl]acetyl}-1,4-diazepan-1-yl)methyl]benzoate
• 别名: methyl 4-[(7-oxo-4-{[3-(trifluoromethyl)phenyl]acetyl}-1,4-diazepan-1-yl)methyl]benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0410829
• LogD (pH = 7.4): 3.0410829
• Log P: 3.0410829
• 摩尔折射率: 112.0234 cm^3
• 极化性: 41.870766 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.09
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5