3-(2-methylphenyl)-3-phenyl-N-[2-(pyrazin-2-yl)ethyl]propanamide

• ChemBase编号: 660472
• 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)NCCc1nccnc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1C)c1ccccc1)NCCc1cnccn1
• InChI: InChI=1S/C22H23N3O/c1-17-7-5-6-10-20(17)21(18-8-3-2-4-9-18)15-22(26)25-12-11-19-16-23-13-14-24-19/h2-10,13-14,16,21H,11-12,15H2,1H3,(H,25,26)
• InChIKey: IQVCWZHRFLQPMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-3-phenyl-N-[2-(pyrazin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(2-methylphenyl)-3-phenyl-N-[2-(pyrazin-2-yl)ethyl]propanamide
• 别名: 3-(2-methylphenyl)-3-phenyl-N-[2-(2-pyrazinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.535374
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0141492
• LogD (pH = 7.4): 3.0141535
• Log P: 3.0141535
• 摩尔折射率: 102.8463 cm^3
• 极化性: 39.921753 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -5.39
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 7