1-(2,2-diphenylethyl)-4-(2-methoxyethyl)-1,4-diazepan-5-one

• ChemBase编号: 747849
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C1(=O)N(CCN(CC(c2ccccc2)c2ccccc2)CC1)CCOC
• Canonical SMILES: COCCN1CCN(CCC1=O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-26-17-16-24-15-14-23(13-12-22(24)25)18-21(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,21H,12-18H2,1H3
• InChIKey: ICGIMJJCZMACQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-diphenylethyl)-4-(2-methoxyethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(2,2-diphenylethyl)-4-(2-methoxyethyl)-1,4-diazepan-5-one
• 别名: 1-(2,2-diphenylethyl)-4-(2-methoxyethyl)-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): -0.49579674
• LogD (pH = 7.4): 0.91415274
• Log P: 2.8389857
• 摩尔折射率: 105.3964 cm^3
• 极化性: 40.973454 Å^3
• 极化表面积: 32.78 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: 3.87
• LOG S: -2.0
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6