2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[(4-phenylphenyl)methyl]acetamide

• ChemBase编号: 314641
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(Cc1ccc(c2ccccc2)cc1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)CCNC1=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H21N3O3/c1-22(19(25)14-23-18(24)11-12-21-20(23)26)13-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,21,26)
• InChIKey: XIZDZPHIKFCBBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[(4-phenylphenyl)methyl]acetamide
• IUPAC传统名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[(4-phenylphenyl)methyl]acetamide
• 别名: N-(biphenyl-4-ylmethyl)-2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.616246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5005597
• LogD (pH = 7.4): 1.5005593
• Log P: 1.5005597
• 摩尔折射率: 98.0912 cm^3
• 极化性: 38.894676 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.38
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5