2-methoxy-N-[(6-methylpyridin-2-yl)methyl]-2-phenylacetamide

• ChemBase编号: 775716
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: C(=O)(NCc1nc(ccc1)C)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C16H18N2O2/c1-12-7-6-10-14(18-12)11-17-16(19)15(20-2)13-8-4-3-5-9-13/h3-10,15H,11H2,1-2H3,(H,17,19)
• InChIKey: AHZDDSXAHBWQFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(6-methylpyridin-2-yl)methyl]-2-phenylacetamide
• IUPAC传统名: 2-methoxy-N-[(6-methylpyridin-2-yl)methyl]-2-phenylacetamide
• 别名: 2-methoxy-N-[(6-methylpyridin-2-yl)methyl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.102757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5889424
• LogD (pH = 7.4): 1.6741326
• Log P: 1.6753384
• 摩尔折射率: 76.6989 cm^3
• 极化性: 30.045662 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -1.28
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5