2-(4-acetylphenoxy)-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 332283
• 分子式: C19H23NO3S
• 平均质量: 345.45582
• 单一同位素质量: 345.1398646
• SMILES: N(C(=O)COc1ccc(C(=O)C)cc1)(Cc1cscc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)COc1ccc(cc1)C(=O)C)Cc1cscc1)C
• InChI: InChI=1S/C19H23NO3S/c1-14(2)10-20(11-16-8-9-24-13-16)19(22)12-23-18-6-4-17(5-7-18)15(3)21/h4-9,13-14H,10-12H2,1-3H3
• InChIKey: PEOCDHDPYDNWEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylphenoxy)-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-(4-acetylphenoxy)-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-(4-acetylphenoxy)-N-isobutyl-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.08087
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.240833
• LogD (pH = 7.4): 3.240833
• Log P: 3.240833
• 摩尔折射率: 96.0868 cm^3
• 极化性: 37.082207 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.96
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 8