N-methyl-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(4-phenoxyphenyl)methyl]acetamide

• ChemBase编号: 468495
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: CN(C(=O)Cc1cnc([nH]c1=O)C)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-15-22-13-17(21(26)23-15)12-20(25)24(2)14-16-8-10-19(11-9-16)27-18-6-4-3-5-7-18/h3-11,13H,12,14H2,1-2H3,(H,22,23,26)
• InChIKey: CYPWIQWZCBHADC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(4-phenoxyphenyl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)-N-[(4-phenoxyphenyl)methyl]acetamide
• 别名: N-methyl-2-(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)-N-(4-phenoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8758609
• LogD (pH = 7.4): 1.8703841
• Log P: 1.8759632
• 摩尔折射率: 102.4422 cm^3
• 极化性: 39.399364 Å^3
• 极化表面积: 71.0 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: 1
• Log P: 2.62
• LOG S: -4.09
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6