N-[3-(hydroxymethyl)-2-methylphenyl]-2-{4-[2-(methylsulfanyl)acetyl]morpholin-3-yl}acetamide

• ChemBase编号: 543060
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: N1(C(CC(=O)Nc2c(c(CO)ccc2)C)COCC1)C(=O)CSC
• Canonical SMILES: Cc1c(NC(=O)CC2COCCN2C(=O)CSC)cccc1CO
• InChI: InChI=1S/C17H24N2O4S/c1-12-13(9-20)4-3-5-15(12)18-16(21)8-14-10-23-7-6-19(14)17(22)11-24-2/h3-5,14,20H,6-11H2,1-2H3,(H,18,21)
• InChIKey: QOTCXYDFRKBQSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(hydroxymethyl)-2-methylphenyl]-2-{4-[2-(methylsulfanyl)acetyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-[3-(hydroxymethyl)-2-methylphenyl]-2-{4-[2-(methylsulfanyl)acetyl]morpholin-3-yl}acetamide
• 别名: N-[3-(hydroxymethyl)-2-methylphenyl]-2-{4-[(methylthio)acetyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.112762
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7672746
• LogD (pH = 7.4): 0.76727456
• Log P: 0.7672746
• 摩尔折射率: 96.4026 cm^3
• 极化性: 36.58705 Å^3
• 极化表面积: 78.87 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: 0.66
• LOG S: -2.33
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6