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

• ChemBase编号: 672025
• 分子式: C13H21N3OS
• 平均质量: 267.39034
• 单一同位素质量: 267.14053331
• SMILES: c1(sc(nc1C)C)CC(=O)NCCN1CCCC1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCCN1CCCC1
• InChI: InChI=1S/C13H21N3OS/c1-10-12(18-11(2)15-10)9-13(17)14-5-8-16-6-3-4-7-16/h3-9H2,1-2H3,(H,14,17)
• InChIKey: AVNDYZSKHIXWSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.546555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3832176
• LogD (pH = 7.4): -0.6311907
• Log P: 0.49783665
• 摩尔折射率: 73.6693 cm^3
• 极化性: 28.371206 Å^3
• 极化表面积: 45.23 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: 0.5
• LOG S: -1.58
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5