2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methyl-N-[(4-phenoxyphenyl)methyl]acetamide

• ChemBase编号: 524960
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)Oc1ccccc1)C)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H19N3O4/c1-23(18(24)11-15-12-21-20(26)22-19(15)25)13-14-7-9-17(10-8-14)27-16-5-3-2-4-6-16/h2-10,12H,11,13H2,1H3,(H2,21,22,25,26)
• InChIKey: BPLKXGJUCGQDTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methyl-N-[(4-phenoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)-N-methyl-N-[(4-phenoxyphenyl)methyl]acetamide
• 别名: 2-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-methyl-N-(4-phenoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.673493
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5297275
• LogD (pH = 7.4): 1.5274751
• Log P: 1.5297562
• 摩尔折射率: 99.0618 cm^3
• 极化性: 38.055656 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 2.69
• LOG S: -4.16
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 6