3-acetyl-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]benzamide

• ChemBase编号: 505110
• 分子式: C19H23NO3S
• 平均质量: 345.45582
• 单一同位素质量: 345.1398646
• SMILES: C(=O)(N(Cc1sc(cc1)C)C(CO)CC)c1cc(C(=O)C)ccc1
• Canonical SMILES: CCC(N(C(=O)c1cccc(c1)C(=O)C)Cc1ccc(s1)C)CO
• InChI: InChI=1S/C19H23NO3S/c1-4-17(12-21)20(11-18-9-8-13(2)24-18)19(23)16-7-5-6-15(10-16)14(3)22/h5-10,17,21H,4,11-12H2,1-3H3
• InChIKey: KKKUMIBOCKKFSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]benzamide
• IUPAC传统名: 3-acetyl-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]benzamide
• 别名: 3-acetyl-N-[1-(hydroxymethyl)propyl]-N-[(5-methyl-2-thienyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.028302
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3610964
• LogD (pH = 7.4): 3.3610964
• Log P: 3.3610964
• 摩尔折射率: 97.1265 cm^3
• 极化性: 36.734318 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: 3.03
• LOG S: -4.31
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 7