2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-methyl-N-[(4-phenoxyphenyl)methyl]acetamide

• ChemBase编号: 723600
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)Oc1ccccc1)C)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C22H23N3O3/c1-16-13-17(2)25(22(27)23-16)15-21(26)24(3)14-18-9-11-20(12-10-18)28-19-7-5-4-6-8-19/h4-13H,14-15H2,1-3H3
• InChIKey: QDNFZPBZCXMCAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-methyl-N-[(4-phenoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methyl-N-[(4-phenoxyphenyl)methyl]acetamide
• 别名: 2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)-N-methyl-N-(4-phenoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.214838
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3785706
• LogD (pH = 7.4): 2.3785706
• Log P: 2.3785706
• 摩尔折射率: 108.8247 cm^3
• 极化性: 41.240597 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.33
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6