3-(4-methoxyphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 546020
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: C(CC(=O)NCc1ncc(nc1)C)(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C22H23N3O2/c1-16-13-24-19(14-23-16)15-25-22(26)12-21(17-6-4-3-5-7-17)18-8-10-20(27-2)11-9-18/h3-11,13-14,21H,12,15H2,1-2H3,(H,25,26)
• InChIKey: HNRWULVYXOXCEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: 3-(4-methoxyphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-3-phenylpropanamide
• 别名: 3-(4-methoxyphenyl)-N-[(5-methyl-2-pyrazinyl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.10954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2374032
• LogD (pH = 7.4): 2.2374182
• Log P: 2.2374184
• 摩尔折射率: 104.1604 cm^3
• 极化性: 40.578735 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.92
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6