2-(2-methyl-1,3-thiazol-4-yl)-N-[(4-phenylmorpholin-2-yl)methyl]acetamide

• ChemBase编号: 388991
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: n1c(CC(=O)NCC2CN(c3ccccc3)CCO2)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCC1OCCN(C1)c1ccccc1
• InChI: InChI=1S/C17H21N3O2S/c1-13-19-14(12-23-13)9-17(21)18-10-16-11-20(7-8-22-16)15-5-3-2-4-6-15/h2-6,12,16H,7-11H2,1H3,(H,18,21)
• InChIKey: SIAPFJDFXRGSRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.29618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9450688
• LogD (pH = 7.4): 1.9464492
• Log P: 1.9464667
• 摩尔折射率: 90.6239 cm^3
• 极化性: 34.675713 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.17
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5