2-(morpholin-3-yl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide

• ChemBase编号: 316551
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(c(scn1)CNC(=O)CC1NCCOC1)c1ccccc1
• Canonical SMILES: O=C(CC1NCCOC1)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C16H19N3O2S/c20-15(8-13-10-21-7-6-17-13)18-9-14-16(19-11-22-14)12-4-2-1-3-5-12/h1-5,11,13,17H,6-10H2,(H,18,20)
• InChIKey: BIPFFIOOYPEERS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-3-yl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(morpholin-3-yl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• 别名: 2-(3-morpholinyl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.314899
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9600649
• LogD (pH = 7.4): 0.75653136
• Log P: 1.3288987
• 摩尔折射率: 85.3103 cm^3
• 极化性: 34.63574 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -1.99
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5