N-(butan-2-yl)-4-(hydroxymethyl)-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 820961
• 分子式: C17H21NO2S
• 平均质量: 303.41914
• 单一同位素质量: 303.12929992
• SMILES: C(=O)(N(Cc1cscc1)C(CC)C)c1ccc(cc1)CO
• Canonical SMILES: CCC(N(C(=O)c1ccc(cc1)CO)Cc1cscc1)C
• InChI: InChI=1S/C17H21NO2S/c1-3-13(2)18(10-15-8-9-21-12-15)17(20)16-6-4-14(11-19)5-7-16/h4-9,12-13,19H,3,10-11H2,1-2H3
• InChIKey: PLJCUFMTYBVOAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-4-(hydroxymethyl)-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: 4-(hydroxymethyl)-N-(sec-butyl)-N-(thiophen-3-ylmethyl)benzamide
• 别名: N-(sec-butyl)-4-(hydroxymethyl)-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.890782
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3047087
• LogD (pH = 7.4): 3.304709
• Log P: 3.304709
• 摩尔折射率: 87.1555 cm^3
• 极化性: 33.06144 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.78
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6