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

• ChemBase编号: 365100
• 分子式: C21H20ClN3O
• 平均质量: 365.856
• 单一同位素质量: 365.12948996
• SMILES: C(c1c(Cl)cccc1)(CC(=O)NCc1ncc(nc1)C)c1ccccc1
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)CC(c1ccccc1Cl)c1ccccc1
• InChI: InChI=1S/C21H20ClN3O/c1-15-12-24-17(13-23-15)14-25-21(26)11-19(16-7-3-2-4-8-16)18-9-5-6-10-20(18)22/h2-10,12-13,19H,11,14H2,1H3,(H,25,26)
• InChIKey: CIWXJMUCTPEQKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 39.921204 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
• Acid pKa: 14.536046
• 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

Provided by Chembridge

• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -5.65