N-methyl-2-phenoxy-N-(pyrazin-2-ylmethyl)benzamide

• ChemBase编号: 600026
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: C(=O)(c1c(Oc2ccccc2)cccc1)N(Cc1nccnc1)C
• Canonical SMILES: CN(C(=O)c1ccccc1Oc1ccccc1)Cc1cnccn1
• InChI: InChI=1S/C19H17N3O2/c1-22(14-15-13-20-11-12-21-15)19(23)17-9-5-6-10-18(17)24-16-7-3-2-4-8-16/h2-13H,14H2,1H3
• InChIKey: DQEZECARMXEJAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-phenoxy-N-(pyrazin-2-ylmethyl)benzamide
• IUPAC传统名: N-methyl-2-phenoxy-N-(pyrazin-2-ylmethyl)benzamide
• 别名: N-methyl-2-phenoxy-N-(pyrazin-2-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1421227
• LogD (pH = 7.4): 2.1421256
• Log P: 2.1421256
• 摩尔折射率: 90.9472 cm^3
• 极化性: 34.96905 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.83
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5