2-[4-(1H-imidazol-4-ylmethyl)morpholin-3-yl]-N-[2-(methylsulfanyl)phenyl]acetamide

• ChemBase编号: 595171
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: N1(C(CC(=O)Nc2c(SC)cccc2)COCC1)Cc1nc[nH]c1
• Canonical SMILES: CSc1ccccc1NC(=O)CC1COCCN1Cc1c[nH]cn1
• InChI: InChI=1S/C17H22N4O2S/c1-24-16-5-3-2-4-15(16)20-17(22)8-14-11-23-7-6-21(14)10-13-9-18-12-19-13/h2-5,9,12,14H,6-8,10-11H2,1H3,(H,18,19)(H,20,22)
• InChIKey: HWAMCAQXJQLAQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1H-imidazol-4-ylmethyl)morpholin-3-yl]-N-[2-(methylsulfanyl)phenyl]acetamide
• IUPAC传统名: 2-[4-(1H-imidazol-4-ylmethyl)morpholin-3-yl]-N-[2-(methylsulfanyl)phenyl]acetamide
• 别名: 2-[4-(1H-imidazol-4-ylmethyl)-3-morpholinyl]-N-[2-(methylthio)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.688883
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7010107
• LogD (pH = 7.4): 1.4606673
• Log P: 1.4964261
• 摩尔折射率: 97.5982 cm^3
• 极化性: 37.203457 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.03
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6