3-(4-methoxyphenyl)-N-methyl-3-phenyl-N-(pyrazin-2-ylmethyl)propanamide

• ChemBase编号: 351768
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: C(=O)(CC(c1ccc(cc1)OC)c1ccccc1)N(Cc1nccnc1)C
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C22H23N3O2/c1-25(16-19-15-23-12-13-24-19)22(26)14-21(17-6-4-3-5-7-17)18-8-10-20(27-2)11-9-18/h3-13,15,21H,14,16H2,1-2H3
• InChIKey: ARYDHAHXYFWCQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-methyl-3-phenyl-N-(pyrazin-2-ylmethyl)propanamide
• IUPAC传统名: 3-(4-methoxyphenyl)-N-methyl-3-phenyl-N-(pyrazin-2-ylmethyl)propanamide
• 别名: 3-(4-methoxyphenyl)-N-methyl-3-phenyl-N-(2-pyrazinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3297215
• LogD (pH = 7.4): 2.3297243
• Log P: 2.3297243
• 摩尔折射率: 104.4656 cm^3
• 极化性: 40.655823 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.37
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6