N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(2-oxoazepan-1-yl)acetamide

• ChemBase编号: 711610
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: N1(C(=O)CCCCC1)CC(=O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)CN1CCCCCC1=O)C
• InChI: InChI=1S/C17H24N2O2S/c1-18(12-14-7-6-8-15(11-14)22-2)17(21)13-19-10-5-3-4-9-16(19)20/h6-8,11H,3-5,9-10,12-13H2,1-2H3
• InChIKey: JXOZGJBJMDNZAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(2-oxoazepan-1-yl)acetamide
• IUPAC传统名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(2-oxoazepan-1-yl)acetamide
• 别名: N-methyl-N-[3-(methylthio)benzyl]-2-(2-oxoazepan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.465954
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0042872
• LogD (pH = 7.4): 2.0042872
• Log P: 2.0042872
• 摩尔折射率: 91.4283 cm^3
• 极化性: 35.311306 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.48
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5