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

• ChemBase编号: 734170
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: C(=O)(CC1NCCOC1)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)CC1COCCN1)C
• InChI: InChI=1S/C15H22N2O2S/c1-17(10-12-4-3-5-14(8-12)20-2)15(18)9-13-11-19-7-6-16-13/h3-5,8,13,16H,6-7,9-11H2,1-2H3
• InChIKey: BSPQLVGZTLDGOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.93214417
• LogD (pH = 7.4): 0.7843693
• Log P: 1.3564839
• 摩尔折射率: 83.2092 cm^3
• 极化性: 32.638054 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.7
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5