2-(dimethyl-1,3-thiazol-5-yl)-N-(morpholin-2-ylmethyl)acetamide

• ChemBase编号: 465602
• 分子式: C12H19N3O2S
• 平均质量: 269.36316
• 单一同位素质量: 269.11979786
• SMILES: c1(sc(nc1C)C)CC(=O)NCC1OCCNC1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCC1CNCCO1
• InChI: InChI=1S/C12H19N3O2S/c1-8-11(18-9(2)15-8)5-12(16)14-7-10-6-13-3-4-17-10/h10,13H,3-7H2,1-2H3,(H,14,16)
• InChIKey: AARAFUSGZMTNHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-(morpholin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-(morpholin-2-ylmethyl)acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(morpholin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.301485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.152997
• LogD (pH = 7.4): -1.4419628
• Log P: -0.44974214
• 摩尔折射率: 69.5783 cm^3
• 极化性: 27.260193 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.22
• LOG S: -1.43
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4