N-[2-(benzyloxy)ethyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide

• ChemBase编号: 618076
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCCOCc1ccccc1
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCCOCc1ccccc1
• InChI: InChI=1S/C15H19N3O4/c19-13(7-6-12-14(20)18-15(21)17-12)16-8-9-22-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,16,19)(H2,17,18,20,21)
• InChIKey: XMWDYLVWMLWLQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzyloxy)ethyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• IUPAC传统名: N-[2-(benzyloxy)ethyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• 别名: N-[2-(benzyloxy)ethyl]-3-(2,5-dioxo-4-imidazolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.637181
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.14040722
• LogD (pH = 7.4): -0.1428553
• Log P: -0.14037587
• 摩尔折射率: 78.7054 cm^3
• 极化性: 30.552423 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.38
• LOG S: -2.41
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 8