4-benzyl-3-ethyl-1-(5-ethyl-1,3-oxazole-4-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 710294
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)ncoc1CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ncoc1CC
• InChI: InChI=1S/C20H25N3O3/c1-3-16-13-22(20(25)19-17(4-2)26-14-21-19)11-10-18(24)23(16)12-15-8-6-5-7-9-15/h5-9,14,16H,3-4,10-13H2,1-2H3
• InChIKey: YTZZWFWBQHSDMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(5-ethyl-1,3-oxazole-4-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(5-ethyl-1,3-oxazole-4-carbonyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1685147
• LogD (pH = 7.4): 2.1685147
• Log P: 2.1685147
• 摩尔折射率: 98.9269 cm^3
• 极化性: 37.57624 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.94
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5