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

• ChemBase编号: 452620
• 分子式: C21H20ClN3O2
• 平均质量: 381.8554
• 单一同位素质量: 381.12440458
• SMILES: C(c1c(Cl)cccc1)(c1cc(O)ccc1)CC(=O)NCc1ncc(nc1)C
• Canonical SMILES: O=C(CC(c1ccccc1Cl)c1cccc(c1)O)NCc1ncc(nc1)C
• InChI: InChI=1S/C21H20ClN3O2/c1-14-11-24-16(12-23-14)13-25-21(27)10-19(15-5-4-6-17(26)9-15)18-7-2-3-8-20(18)22/h2-9,11-12,19,26H,10,13H2,1H3,(H,25,27)
• InChIKey: YOJRBDCAQJSAQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.43856
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6955042
• LogD (pH = 7.4): 2.691636
• Log P: 2.695569
• 摩尔折射率: 104.4829 cm^3
• 极化性: 40.528355 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -5.33
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6