N,N-diethyl-2-({1-[(4-methoxyphenyl)methyl]-2-oxo-4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-6-yl}oxy)acetamide

• ChemBase编号: 560497
• 分子式: C27H32F3N3O5
• 平均质量: 535.5552896
• 单一同位素质量: 535.2294058
• SMILES: N1(C(=O)c2c(C(F)(F)F)cccc2)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)Cc1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)Cc1ccc(cc1)OC)C(=O)c1ccccc1C(F)(F)F)CC
• InChI: InChI=1S/C27H32F3N3O5/c1-4-31(5-2)25(35)18-38-21-15-32(14-19-10-12-20(37-3)13-11-19)24(34)17-33(16-21)26(36)22-8-6-7-9-23(22)27(28,29)30/h6-13,21H,4-5,14-18H2,1-3H3
• InChIKey: DGFMKFOXRZPHEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-({1-[(4-methoxyphenyl)methyl]-2-oxo-4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-6-yl}oxy)acetamide
• IUPAC传统名: N,N-diethyl-2-({1-[(4-methoxyphenyl)methyl]-2-oxo-4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-6-yl}oxy)acetamide
• 别名: N,N-diethyl-2-({1-(4-methoxybenzyl)-2-oxo-4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-6-yl}oxy)acetamide

理论计算性质

JChem

• Acid pKa: 18.372503
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5075567
• LogD (pH = 7.4): 2.5075567
• Log P: 2.5075567
• 摩尔折射率: 135.6216 cm^3
• 极化性: 50.881557 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.7
• LOG S: -2.51
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6