2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-N,N-diethylacetamide

• ChemBase编号: 393755
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CCN(CC(=O)N(CC)CC)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)CC(=O)N(CC)CC
• InChI: InChI=1S/C20H31N3O2/c1-4-18-15-21(16-20(25)22(5-2)6-3)13-12-19(24)23(18)14-17-10-8-7-9-11-17/h7-11,18H,4-6,12-16H2,1-3H3
• InChIKey: JOFYSBHGHQERRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-N,N-diethylacetamide
• IUPAC传统名: 2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-N,N-diethylacetamide
• 别名: 2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-N,N-diethylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19587947
• LogD (pH = 7.4): 1.6682756
• Log P: 1.8696294
• 摩尔折射率: 101.1715 cm^3
• 极化性: 39.32259 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.21
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7