N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-2-(thiophen-2-yl)acetamide

• ChemBase编号: 545895
• 分子式: C19H18N2O2S
• 平均质量: 338.42342
• 单一同位素质量: 338.10889883
• SMILES: C(=O)(NC(c1ccc(cc1)OC)c1ccncc1)Cc1sccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)Cc1cccs1
• InChI: InChI=1S/C19H18N2O2S/c1-23-16-6-4-14(5-7-16)19(15-8-10-20-11-9-15)21-18(22)13-17-3-2-12-24-17/h2-12,19H,13H2,1H3,(H,21,22)
• InChIKey: LEGXABCJSJLCSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-2-(thiophen-2-yl)acetamide
• 别名: N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.753947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.967694
• LogD (pH = 7.4): 3.0724142
• Log P: 3.0739784
• 摩尔折射率: 94.1761 cm^3
• 极化性: 36.50731 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 2.24
• LOG S: -2.28
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6