2-(4-phenylphenyl)-N-[2-(pyrazin-2-yl)ethyl]acetamide

• ChemBase编号: 727362
• 分子式: C20H19N3O
• 平均质量: 317.38436
• 单一同位素质量: 317.15281224
• SMILES: C(=O)(NCCc1nccnc1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)c1ccccc1)NCCc1cnccn1
• InChI: InChI=1S/C20H19N3O/c24-20(23-11-10-19-15-21-12-13-22-19)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-9,12-13,15H,10-11,14H2,(H,23,24)
• InChIKey: HMUAJLAQEFPLFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-phenylphenyl)-N-[2-(pyrazin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-phenylphenyl)-N-[2-(pyrazin-2-yl)ethyl]acetamide
• 别名: 2-(4-biphenylyl)-N-[2-(2-pyrazinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.425153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2825615
• LogD (pH = 7.4): 2.2825658
• Log P: 2.2825658
• 摩尔折射率: 93.6967 cm^3
• 极化性: 37.700565 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: 2.22
• LOG S: -4.63
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6