N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 700265
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: N1(C(C(=O)NCCSCc2c(C)cccc2)c2cnccc2)CCOCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCSCc1ccccc1C
• InChI: InChI=1S/C21H27N3O2S/c1-17-5-2-3-6-19(17)16-27-14-9-23-21(25)20(18-7-4-8-22-15-18)24-10-12-26-13-11-24/h2-8,15,20H,9-14,16H2,1H3,(H,23,25)
• InChIKey: FSGJCWNDXOMTIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-{2-[(2-methylbenzyl)thio]ethyl}-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.267762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4479952
• LogD (pH = 7.4): 2.5107708
• Log P: 2.5116284
• 摩尔折射率: 110.896 cm^3
• 极化性: 43.118183 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.29
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8