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

• ChemBase编号: 684166
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: C(CC(=O)NCc1ncncc1)(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1ccncn1
• InChI: InChI=1S/C21H21N3O2/c1-26-19-9-7-17(8-10-19)20(16-5-3-2-4-6-16)13-21(25)23-14-18-11-12-22-15-24-18/h2-12,15,20H,13-14H2,1H3,(H,23,25)
• InChIKey: HSTCNOPPUUBFQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.053183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6178596
• LogD (pH = 7.4): 2.6178825
• Log P: 2.6178827
• 摩尔折射率: 100.547 cm^3
• 极化性: 38.815826 Å^3
• 极化表面积: 64.11 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: 1
• Log P: 1.95
• LOG S: -4.38
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6