N-{[2-(benzyloxy)phenyl]methyl}-2-(2,5-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 626500
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1c(OCc2ccccc2)cccc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C19H19N3O4/c23-17(12-22-18(24)11-21-19(22)25)20-10-15-8-4-5-9-16(15)26-13-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,20,23)(H,21,25)
• InChIKey: NVASUBIQGBPNAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(benzyloxy)phenyl]methyl}-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-{[2-(benzyloxy)phenyl]methyl}-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• 别名: N-[2-(benzyloxy)benzyl]-2-(2,5-dioxo-1-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.740231
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9594471
• LogD (pH = 7.4): 0.9594277
• Log P: 0.9594473
• 摩尔折射率: 94.4347 cm^3
• 极化性: 36.405067 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.67
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7