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

• ChemBase编号: 318058
• 分子式: C13H21N3O2S
• 平均质量: 283.38974
• 单一同位素质量: 283.13544793
• SMILES: c1(sc(nc1C)C)CC(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCCN1CCOCC1
• InChI: InChI=1S/C13H21N3O2S/c1-10-12(19-11(2)15-10)9-13(17)14-3-4-16-5-7-18-8-6-16/h3-9H2,1-2H3,(H,14,17)
• InChIKey: DKEFBDUFMSJUHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.422805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.87458014
• LogD (pH = 7.4): -0.15085015
• Log P: -0.12646127
• 摩尔折射率: 75.2028 cm^3
• 极化性: 29.09161 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: 4
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.06
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5