1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-(morpholin-4-yl)butan-1-one

• ChemBase编号: 732018
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(N1CCN(c2c(C)cccc2)CCC1)C(N1CCOCC1)CC
• Canonical SMILES: CCC(C(=O)N1CCCN(CC1)c1ccccc1C)N1CCOCC1
• InChI: InChI=1S/C20H31N3O2/c1-3-18(22-13-15-25-16-14-22)20(24)23-10-6-9-21(11-12-23)19-8-5-4-7-17(19)2/h4-5,7-8,18H,3,6,9-16H2,1-2H3
• InChIKey: DFFUWSCZCAUHJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-(morpholin-4-yl)butan-1-one
• IUPAC传统名: 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-(morpholin-4-yl)butan-1-one
• 别名: 1-(2-methylphenyl)-4-[2-(4-morpholinyl)butanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5601292
• LogD (pH = 7.4): 2.462521
• Log P: 2.4929693
• 摩尔折射率: 102.2359 cm^3
• 极化性: 39.14288 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.98
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4