2-(2,5-dioxoimidazolidin-1-yl)-N-[(3-phenylphenyl)methyl]acetamide

• ChemBase编号: 619994
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1cc(c2ccccc2)ccc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C18H17N3O3/c22-16(12-21-17(23)11-20-18(21)24)19-10-13-5-4-8-15(9-13)14-6-2-1-3-7-14/h1-9H,10-12H2,(H,19,22)(H,20,24)
• InChIKey: JDWNBYWXEJZDQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(3-phenylphenyl)methyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(3-phenylphenyl)methyl]acetamide
• 别名: N-(3-biphenylylmethyl)-2-(2,5-dioxo-1-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.214611
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0398707
• LogD (pH = 7.4): 1.0398643
• Log P: 1.0398709
• 摩尔折射率: 88.4951 cm^3
• 极化性: 35.210308 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.23
• LOG S: -2.61
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5