2-(2,5-dioxoimidazolidin-4-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide

• ChemBase编号: 420763
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C17H21N3O4/c21-14(10-13-15(22)20-16(23)19-13)18-11-17(6-8-24-9-7-17)12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,21)(H2,19,20,22,23)
• InChIKey: DOYXJLDEVORXJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-4-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-4-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
• 别名: 2-(2,5-dioxoimidazolidin-4-yl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.631351
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.17297477
• LogD (pH = 7.4): -0.17545585
• Log P: -0.17294301
• 摩尔折射率: 86.0809 cm^3
• 极化性: 33.50199 Å^3
• 极化表面积: 96.53 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: 4
• 质子供体: 3
• Log P: -0.41
• LOG S: -2.58
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5