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

• ChemBase编号: 674599
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: n1c(c(sc1C)CNC(=O)CN1CCCCCC1)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)CN1CCCCCC1)C
• InChI: InChI=1S/C15H25N3OS/c1-3-13-14(20-12(2)17-13)10-16-15(19)11-18-8-6-4-5-7-9-18/h3-11H2,1-2H3,(H,16,19)
• InChIKey: AWHOHWNZBZZMNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.301752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.29609832
• LogD (pH = 7.4): 1.3988826
• Log P: 1.8504971
• 摩尔折射率: 82.7988 cm^3
• 极化性: 32.04583 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: 2.91
• LOG S: -3.84
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5