N-(2,4-dimethylphenyl)-2-({[5-(pyridin-2-yl)thiophen-2-yl]methyl}amino)acetamide

• ChemBase编号: 714759
• 分子式: C20H21N3OS
• 平均质量: 351.46524
• 单一同位素质量: 351.14053331
• SMILES: c1(sc(cc1)CNCC(=O)Nc1c(cc(cc1)C)C)c1ncccc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CNCc1ccc(s1)c1ccccn1
• InChI: InChI=1S/C20H21N3OS/c1-14-6-8-17(15(2)11-14)23-20(24)13-21-12-16-7-9-19(25-16)18-5-3-4-10-22-18/h3-11,21H,12-13H2,1-2H3,(H,23,24)
• InChIKey: VLCRUZGHGHLRGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-2-({[5-(pyridin-2-yl)thiophen-2-yl]methyl}amino)acetamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-2-({[5-(pyridin-2-yl)thiophen-2-yl]methyl}amino)acetamide
• 别名: N-(2,4-dimethylphenyl)-2-{[(5-pyridin-2-yl-2-thienyl)methyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 13.958812
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9035126
• LogD (pH = 7.4): 3.6221147
• Log P: 4.1957135
• 摩尔折射率: 103.0316 cm^3
• 极化性: 40.43697 Å^3
• 极化表面积: 54.02 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: 3
• 质子供体: 2
• Log P: 3.32
• LOG S: -4.59
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 6