4-methyl-1-{[4-(2-phenylethoxy)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 782665
• 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(cc1)OCCc1ccccc1)C
• Canonical SMILES: CN1CCN(CCC1=O)Cc1ccc(cc1)OCCc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-22-14-15-23(13-11-21(22)24)17-19-7-9-20(10-8-19)25-16-12-18-5-3-2-4-6-18/h2-10H,11-17H2,1H3
• InChIKey: HJTPPJSPVRLWNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-{[4-(2-phenylethoxy)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-methyl-1-{[4-(2-phenylethoxy)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 4-methyl-1-[4-(2-phenylethoxy)benzyl]-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): 0.2741679
• LogD (pH = 7.4): 2.047656
• Log P: 2.9539862
• 摩尔折射率: 100.8621 cm^3
• 极化性: 39.11117 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: 2.95
• LOG S: -4.19
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6