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

• ChemBase编号: 448151
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)C(c1cccnc1)N1CCOCC1)C
• InChI: InChI=1S/C20H25N3O2S/c1-22(15-16-5-3-7-18(13-16)26-2)20(24)19(17-6-4-8-21-14-17)23-9-11-25-12-10-23/h3-8,13-14,19H,9-12,15H2,1-2H3
• InChIKey: VRZJPOIMKSZCFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.001203
• LogD (pH = 7.4): 2.1590877
• Log P: 2.161509
• 摩尔折射率: 106.3353 cm^3
• 极化性: 41.330532 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 1.36
• LOG S: -1.77
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6