1-{[4-(benzyloxy)phenyl]methyl}-4-ethyl-1,4-diazepan-5-one

• ChemBase编号: 354127
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C1(=O)N(CCN(CC1)Cc1ccc(OCc2ccccc2)cc1)CC
• Canonical SMILES: CCN1CCN(CCC1=O)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-2-23-15-14-22(13-12-21(23)24)16-18-8-10-20(11-9-18)25-17-19-6-4-3-5-7-19/h3-11H,2,12-17H2,1H3
• InChIKey: NRAWBRJATSRYKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(benzyloxy)phenyl]methyl}-4-ethyl-1,4-diazepan-5-one
• IUPAC传统名: 1-{[4-(benzyloxy)phenyl]methyl}-4-ethyl-1,4-diazepan-5-one
• 别名: 1-[4-(benzyloxy)benzyl]-4-ethyl-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): 0.3374824
• LogD (pH = 7.4): 2.110812
• Log P: 3.022133
• 摩尔折射率: 100.8557 cm^3
• 极化性: 39.185665 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.2
• LOG S: -2.26
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5