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

• ChemBase编号: 446256
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: C(c1c(C)cccc1)(CC(=O)NCc1ncc(nc1)C)c1ccccc1
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C22H23N3O/c1-16-8-6-7-11-20(16)21(18-9-4-3-5-10-18)12-22(26)25-15-19-14-23-17(2)13-24-19/h3-11,13-14,21H,12,15H2,1-2H3,(H,25,26)
• InChIKey: QWOCLDNALRZMCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.332463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.908496
• LogD (pH = 7.4): 2.908511
• Log P: 2.908511
• 摩尔折射率: 102.7384 cm^3
• 极化性: 39.842255 Å^3
• 极化表面积: 54.88 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: 2.98
• LOG S: -5.51
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6