N-(4-{[(1-hydroxybutan-2-yl)(thiophen-3-ylmethyl)amino]methyl}phenyl)acetamide

• ChemBase编号: 481564
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: N(Cc1cscc1)(Cc1ccc(NC(=O)C)cc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1cscc1)Cc1ccc(cc1)NC(=O)C)CO
• InChI: InChI=1S/C18H24N2O2S/c1-3-18(12-21)20(11-16-8-9-23-13-16)10-15-4-6-17(7-5-15)19-14(2)22/h4-9,13,18,21H,3,10-12H2,1-2H3,(H,19,22)
• InChIKey: OCFZPXKMJYQQJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(1-hydroxybutan-2-yl)(thiophen-3-ylmethyl)amino]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[(1-hydroxybutan-2-yl)(thiophen-3-ylmethyl)amino]methyl}phenyl)acetamide
• 别名: N-(4-{[[1-(hydroxymethyl)propyl](3-thienylmethyl)amino]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.285022
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.07476941
• LogD (pH = 7.4): 1.6475663
• Log P: 2.9062634
• 摩尔折射率: 96.4172 cm^3
• 极化性: 36.638004 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