2-(4-{[3-(methylsulfanyl)phenyl]methyl}morpholin-3-yl)-N-[2-(pyridin-4-yl)ethyl]acetamide

• ChemBase编号: 326704
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: N1(C(CC(=O)NCCc2ccncc2)COCC1)Cc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CN1CCOCC1CC(=O)NCCc1ccncc1
• InChI: InChI=1S/C21H27N3O2S/c1-27-20-4-2-3-18(13-20)15-24-11-12-26-16-19(24)14-21(25)23-10-7-17-5-8-22-9-6-17/h2-6,8-9,13,19H,7,10-12,14-16H2,1H3,(H,23,25)
• InChIKey: RORCFNKTPUBBMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(methylsulfanyl)phenyl]methyl}morpholin-3-yl)-N-[2-(pyridin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-{[3-(methylsulfanyl)phenyl]methyl}morpholin-3-yl)-N-[2-(pyridin-4-yl)ethyl]acetamide
• 别名: 2-{4-[3-(methylthio)benzyl]-3-morpholinyl}-N-[2-(4-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• LogD (pH = 5.5): 0.8845117
• LogD (pH = 7.4): 2.2139785
• Log P: 2.3113177
• 摩尔折射率: 110.8179 cm^3
• 极化性: 43.17675 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.427103
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 1.32
• LOG S: -1.84
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1