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

• ChemBase编号: 552616
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: N1(C(C(=O)NCCc2sccc2)c2cnccc2)CCOCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCc1cccs1
• InChI: InChI=1S/C17H21N3O2S/c21-17(19-7-5-15-4-2-12-23-15)16(14-3-1-6-18-13-14)20-8-10-22-11-9-20/h1-4,6,12-13,16H,5,7-11H2,(H,19,21)
• InChIKey: SICWGNGLNOAZND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.026943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3979691
• LogD (pH = 7.4): 1.5095419
• Log P: 1.5111585
• 摩尔折射率: 90.435 cm^3
• 极化性: 35.108696 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.25
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6