4-benzyl-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-1,4-diazepan-5-one

• ChemBase编号: 704095
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1c(onc1CN1CC(N(C(=O)CC1)Cc1ccccc1)CC)C(C)(C)C
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1noc(n1)C(C)(C)C
• InChI: InChI=1S/C21H30N4O2/c1-5-17-14-24(15-18-22-20(27-23-18)21(2,3)4)12-11-19(26)25(17)13-16-9-7-6-8-10-16/h6-10,17H,5,11-15H2,1-4H3
• InChIKey: IUZMXXVOHHQTNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-1,4-diazepan-5-one
• 别名: 4-benzyl-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.741956
• LogD (pH = 7.4): 4.0246773
• Log P: 4.0297885
• 摩尔折射率: 106.8566 cm^3
• 极化性: 40.893333 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.98
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6