4-(2-methoxyethyl)-1-{[3-(2-methylphenyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 421239
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C1(=O)N(CCN(CC1)Cc1cc(c2c(C)cccc2)ccc1)CCOC
• Canonical SMILES: COCCN1CCN(CCC1=O)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C22H28N2O2/c1-18-6-3-4-9-21(18)20-8-5-7-19(16-20)17-23-11-10-22(25)24(13-12-23)14-15-26-2/h3-9,16H,10-15,17H2,1-2H3
• InChIKey: GNVADAZSRHOHCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyethyl)-1-{[3-(2-methylphenyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-(2-methoxyethyl)-1-{[3-(2-methylphenyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 4-(2-methoxyethyl)-1-[(2'-methyl-3-biphenylyl)methyl]-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): 0.26788554
• LogD (pH = 7.4): 2.001954
• Log P: 3.2121944
• 摩尔折射率: 106.2522 cm^3
• 极化性: 42.35924 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: 4.26
• LOG S: -2.25
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5