N-(4-{[(1-hydroxybutan-2-yl)(thiophen-2-ylmethyl)amino]methyl}phenyl)acetamide

• ChemBase编号: 653128
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: N(Cc1sccc1)(Cc1ccc(NC(=O)C)cc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1cccs1)Cc1ccc(cc1)NC(=O)C)CO
• InChI: InChI=1S/C18H24N2O2S/c1-3-17(13-21)20(12-18-5-4-10-23-18)11-15-6-8-16(9-7-15)19-14(2)22/h4-10,17,21H,3,11-13H2,1-2H3,(H,19,22)
• InChIKey: OXQOQIKZDTVETN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(1-hydroxybutan-2-yl)(thiophen-2-ylmethyl)amino]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[(1-hydroxybutan-2-yl)(thiophen-2-ylmethyl)amino]methyl}phenyl)acetamide
• 别名: N-(4-{[[1-(hydroxymethyl)propyl](2-thienylmethyl)amino]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.285016
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.083725154
• LogD (pH = 7.4): 1.5706292
• Log P: 3.038703
• 摩尔折射率: 96.2013 cm^3
• 极化性: 36.64065 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.91
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8