2-[4-(methylsulfanyl)phenyl]-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]acetamide

• ChemBase编号: 501627
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N1(C(CNC(=O)Cc2ccc(SC)cc2)c2ccncc2)CCOCC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C20H25N3O2S/c1-26-18-4-2-16(3-5-18)14-20(24)22-15-19(17-6-8-21-9-7-17)23-10-12-25-13-11-23/h2-9,19H,10-15H2,1H3,(H,22,24)
• InChIKey: FKUWLQZJRNWMFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(methylsulfanyl)phenyl]-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(methylsulfanyl)phenyl]-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]acetamide
• 别名: 2-[4-(methylthio)phenyl]-N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.383005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5756
• LogD (pH = 7.4): 2.0129485
• Log P: 2.0226564
• 摩尔折射率: 106.0629 cm^3
• 极化性: 41.332104 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 0.63
• LOG S: -1.15
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7