4-acetamido-N-(1-hydroxybutan-2-yl)-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 781690
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: C(=O)(N(Cc1cscc1)C(CO)CC)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CCC(N(C(=O)c1ccc(cc1)NC(=O)C)Cc1cscc1)CO
• InChI: InChI=1S/C18H22N2O3S/c1-3-17(11-21)20(10-14-8-9-24-12-14)18(23)15-4-6-16(7-5-15)19-13(2)22/h4-9,12,17,21H,3,10-11H2,1-2H3,(H,19,22)
• InChIKey: MFCIUQIXLGPHMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetamido-N-(1-hydroxybutan-2-yl)-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: 4-acetamido-N-(1-hydroxybutan-2-yl)-N-(thiophen-3-ylmethyl)benzamide
• 别名: 4-(acetylamino)-N-[1-(hydroxymethyl)propyl]-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.734415
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.262859
• LogD (pH = 7.4): 2.2628589
• Log P: 2.262859
• 摩尔折射率: 96.7463 cm^3
• 极化性: 36.12832 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.7
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7