2-(4-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}morpholin-3-yl)-N,N-dimethylacetamide

• ChemBase编号: 638833
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: N1(Cc2c(cc(c(c2)OC)SC)OC)C(CC(=O)N(C)C)COCC1
• Canonical SMILES: COc1cc(SC)c(cc1CN1CCOCC1CC(=O)N(C)C)OC
• InChI: InChI=1S/C18H28N2O4S/c1-19(2)18(21)9-14-12-24-7-6-20(14)11-13-8-16(23-4)17(25-5)10-15(13)22-3/h8,10,14H,6-7,9,11-12H2,1-5H3
• InChIKey: LLHFSPGIOQMCJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}morpholin-3-yl)-N,N-dimethylacetamide
• IUPAC传统名: 2-(4-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}morpholin-3-yl)-N,N-dimethylacetamide
• 别名: 2-{4-[2,5-dimethoxy-4-(methylthio)benzyl]-3-morpholinyl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.76424694
• LogD (pH = 7.4): 1.4050742
• Log P: 1.4241893
• 摩尔折射率: 101.4303 cm^3
• 极化性: 39.53283 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.62
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7