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

• ChemBase编号: 833751
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(N2CCOCC2)c(CNC(=O)Cc2ccc(SC)cc2)cccn1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C19H23N3O2S/c1-25-17-6-4-15(5-7-17)13-18(23)21-14-16-3-2-8-20-19(16)22-9-11-24-12-10-22/h2-8H,9-14H2,1H3,(H,21,23)
• InChIKey: NKTBGNLKRFUEMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.257787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9810823
• LogD (pH = 7.4): 2.62476
• Log P: 2.6467464
• 摩尔折射率: 103.1157 cm^3
• 极化性: 39.102657 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -4.13
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5