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

• ChemBase编号: 719401
• 分子式: C18H21NO3S
• 平均质量: 331.42924
• 单一同位素质量: 331.12421454
• SMILES: C(=O)(N(Cc1cscc1)C(CO)CC)c1cc(C(=O)C)ccc1
• Canonical SMILES: CCC(N(C(=O)c1cccc(c1)C(=O)C)Cc1cscc1)CO
• InChI: InChI=1S/C18H21NO3S/c1-3-17(11-20)19(10-14-7-8-23-12-14)18(22)16-6-4-5-15(9-16)13(2)21/h4-9,12,17,20H,3,10-11H2,1-2H3
• InChIKey: FFZNCKGUZZZIGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.028346
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.582796
• LogD (pH = 7.4): 2.5827963
• Log P: 2.5827963
• 摩尔折射率: 92.2861 cm^3
• 极化性: 34.972984 Å^3
• 极化表面积: 57.61 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: 1
• Log P: 2.53
• LOG S: -3.78
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 7