methyl 2-(5-oxo-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepane-1-carbonyl)benzoate

• ChemBase编号: 767018
• 分子式: C22H21F3N2O4
• 平均质量: 434.4083496
• 单一同位素质量: 434.14534182
• SMILES: C(=O)(c1c(C(=O)OC)cccc1)N1CCC(=O)N(Cc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1CCC(=O)N(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H21F3N2O4/c1-31-21(30)17-8-4-3-7-16(17)20(29)26-11-10-19(28)27(13-12-26)14-15-6-2-5-9-18(15)22(23,24)25/h2-9H,10-14H2,1H3
• InChIKey: CNUXTBRNEQDNNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(5-oxo-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepane-1-carbonyl)benzoate
• IUPAC传统名: methyl 2-(5-oxo-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepane-1-carbonyl)benzoate
• 别名: methyl 2-({5-oxo-4-[2-(trifluoromethyl)benzyl]-1,4-diazepan-1-yl}carbonyl)benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0609174
• LogD (pH = 7.4): 3.0609174
• Log P: 3.0609174
• 摩尔折射率: 107.972 cm^3
• 极化性: 39.853886 Å^3
• 极化表面积: 66.92 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: 3.33
• LOG S: -4.08
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4