4-[(4-methoxyphenyl)methyl]-1-{[4-(methylsulfanyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 731768
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: N1(C(=O)CCN(Cc2ccc(SC)cc2)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CCC1=O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C21H26N2O2S/c1-25-19-7-3-18(4-8-19)16-23-14-13-22(12-11-21(23)24)15-17-5-9-20(26-2)10-6-17/h3-10H,11-16H2,1-2H3
• InChIKey: SQKYQMBCHOVZMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxyphenyl)methyl]-1-{[4-(methylsulfanyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-methoxyphenyl)methyl]-1-{[4-(methylsulfanyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 4-(4-methoxybenzyl)-1-[4-(methylthio)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): 1.5252615
• LogD (pH = 7.4): 3.0532281
• Log P: 3.2935421
• 摩尔折射率: 108.866 cm^3
• 极化性: 42.22367 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: 3.94
• LOG S: -2.15
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4