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

• ChemBase编号: 477238
• 分子式: C21H20ClN3O
• 平均质量: 365.856
• 单一同位素质量: 365.12948996
• SMILES: C(CC(=O)NCc1ncc(nc1)C)(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C21H20ClN3O/c1-15-12-24-19(13-23-15)14-25-21(26)11-20(16-5-3-2-4-6-16)17-7-9-18(22)10-8-17/h2-10,12-13,20H,11,14H2,1H3,(H,25,26)
• InChIKey: UIRVZAOBMHTURT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.536304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.999119
• LogD (pH = 7.4): 2.999134
• Log P: 2.9991343
• 摩尔折射率: 102.502 cm^3
• 极化性: 39.917435 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: 3.24
• LOG S: -5.8
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6