N-methyl-2-(morpholin-4-yl)-N-[2-(phenylsulfanyl)ethyl]-2-(pyridin-3-yl)acetamide

• ChemBase编号: 770236
• 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(CCSc1ccccc1)C
• Canonical SMILES: CN(C(=O)C(c1cccnc1)N1CCOCC1)CCSc1ccccc1
• InChI: InChI=1S/C20H25N3O2S/c1-22(12-15-26-18-7-3-2-4-8-18)20(24)19(17-6-5-9-21-16-17)23-10-13-25-14-11-23/h2-9,16,19H,10-15H2,1H3
• InChIKey: OGWOVPIEBWJFGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(morpholin-4-yl)-N-[2-(phenylsulfanyl)ethyl]-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-methyl-2-(morpholin-4-yl)-N-[2-(phenylsulfanyl)ethyl]-2-(pyridin-3-yl)acetamide
• 别名: N-methyl-2-(4-morpholinyl)-N-[2-(phenylthio)ethyl]-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8880159
• LogD (pH = 7.4): 1.9778043
• Log P: 1.9790714
• 摩尔折射率: 106.0149 cm^3
• 极化性: 41.335995 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.16
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7