2-(5-acetylthiophen-3-yl)-N-methyl-N-(oxan-2-ylmethyl)acetamide

• ChemBase编号: 763607
• 分子式: C15H21NO3S
• 平均质量: 295.39714
• 单一同位素质量: 295.12421454
• SMILES: c1(scc(c1)CC(=O)N(CC1OCCCC1)C)C(=O)C
• Canonical SMILES: O=C(N(CC1CCCCO1)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C15H21NO3S/c1-11(17)14-7-12(10-20-14)8-15(18)16(2)9-13-5-3-4-6-19-13/h7,10,13H,3-6,8-9H2,1-2H3
• InChIKey: LHORKNXQPSKTAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-methyl-N-(oxan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-methyl-N-(oxan-2-ylmethyl)acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5850902
• LogD (pH = 7.4): 1.5850902
• Log P: 1.5850902
• 摩尔折射率: 79.1296 cm^3
• 极化性: 30.507704 Å^3
• 极化表面积: 46.61 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: 0
• Log P: 1.52
• LOG S: -2.49
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5