2-(2-{[(butan-2-yl)(thiophen-3-ylmethyl)amino]methyl}phenoxy)acetamide

• ChemBase编号: 709235
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: N(Cc1c(OCC(=O)N)cccc1)(Cc1cscc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1ccccc1OCC(=O)N)Cc1cscc1)C
• InChI: InChI=1S/C18H24N2O2S/c1-3-14(2)20(10-15-8-9-23-13-15)11-16-6-4-5-7-17(16)22-12-18(19)21/h4-9,13-14H,3,10-12H2,1-2H3,(H2,19,21)
• InChIKey: GJTRELFZWYNCRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(butan-2-yl)(thiophen-3-ylmethyl)amino]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-{[sec-butyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)acetamide
• 别名: 2-(2-{[sec-butyl(3-thienylmethyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.489524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3494246
• LogD (pH = 7.4): 2.0998201
• Log P: 3.2288325
• 摩尔折射率: 94.3805 cm^3
• 极化性: 36.706894 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.33
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 9