2-(5-acetylthiophen-3-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide

• ChemBase编号: 705405
• 分子式: C16H23NO4S
• 平均质量: 325.42312
• 单一同位素质量: 325.13477922
• SMILES: c1(scc(c1)CC(=O)N(CC1(CO)CCOCC1)C)C(=O)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C16H23NO4S/c1-12(19)14-7-13(9-22-14)8-15(20)17(2)10-16(11-18)3-5-21-6-4-16/h7,9,18H,3-6,8,10-11H2,1-2H3
• InChIKey: ZARUYBIGMFJVEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.685389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24094898
• LogD (pH = 7.4): 0.24094903
• Log P: 0.24094905
• 摩尔折射率: 85.7402 cm^3
• 极化性: 32.99634 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.39
• LOG S: -1.24
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6