3-(4-methoxyphenyl)-N-methyl-3-phenyl-N-(pyrimidin-4-ylmethyl)propanamide

• ChemBase编号: 561867
• 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(Cc1ncncc1)C
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)N(Cc1ccncn1)C
• InChI: InChI=1S/C22H23N3O2/c1-25(15-19-12-13-23-16-24-19)22(26)14-21(17-6-4-3-5-7-17)18-8-10-20(27-2)11-9-18/h3-13,16,21H,14-15H2,1-2H3
• InChIKey: KMYXVCOLAJKAPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-methyl-3-phenyl-N-(pyrimidin-4-ylmethyl)propanamide
• IUPAC传统名: 3-(4-methoxyphenyl)-N-methyl-3-phenyl-N-(pyrimidin-4-ylmethyl)propanamide
• 别名: 3-(4-methoxyphenyl)-N-methyl-3-phenyl-N-(4-pyrimidinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8415358
• LogD (pH = 7.4): 2.8415585
• Log P: 2.8415587
• 摩尔折射率: 105.4437 cm^3
• 极化性: 40.659397 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: -3.39
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6