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

• ChemBase编号: 663084
• 分子式: C18H21NO4S
• 平均质量: 347.42864
• 单一同位素质量: 347.11912916
• SMILES: C(=O)(N(Cc1cscc1)CCOC)COc1ccc(C(=O)C)cc1
• Canonical SMILES: COCCN(C(=O)COc1ccc(cc1)C(=O)C)Cc1cscc1
• InChI: InChI=1S/C18H21NO4S/c1-14(20)16-3-5-17(6-4-16)23-12-18(21)19(8-9-22-2)11-15-7-10-24-13-15/h3-7,10,13H,8-9,11-12H2,1-2H3
• InChIKey: JVGVRESJNGUBLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.074213
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9495544
• LogD (pH = 7.4): 1.9495544
• Log P: 1.9495544
• 摩尔折射率: 93.3861 cm^3
• 极化性: 35.95601 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.02
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8