2-(3-methoxyphenyl)-N-methyl-N-(pyrazin-2-ylmethyl)acetamide

• ChemBase编号: 583023
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: C(=O)(N(Cc1nccnc1)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C15H17N3O2/c1-18(11-13-10-16-6-7-17-13)15(19)9-12-4-3-5-14(8-12)20-2/h3-8,10H,9,11H2,1-2H3
• InChIKey: FRDBQOBLXPXMMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-N-methyl-N-(pyrazin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(3-methoxyphenyl)-N-methyl-N-(pyrazin-2-ylmethyl)acetamide
• 别名: 2-(3-methoxyphenyl)-N-methyl-N-(2-pyrazinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46432963
• LogD (pH = 7.4): 0.46433246
• Log P: 0.46433252
• 摩尔折射率: 75.221 cm^3
• 极化性: 29.217102 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: 0.12
• LOG S: -1.45
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4