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

• ChemBase编号: 722304
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(=O)n(CC(=O)N(Cc2ccc(Oc3ccccc3)cc2)C)cccn1
• Canonical SMILES: CN(C(=O)Cn1cccnc1=O)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C20H19N3O3/c1-22(19(24)15-23-13-5-12-21-20(23)25)14-16-8-10-18(11-9-16)26-17-6-3-2-4-7-17/h2-13H,14-15H2,1H3
• InChIKey: CRSPGYYNMRGWTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.22449
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9204227
• LogD (pH = 7.4): 1.9204228
• Log P: 1.9204228
• 摩尔折射率: 98.5291 cm^3
• 极化性: 37.55864 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: 2.31
• LOG S: -3.72
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6