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

• ChemBase编号: 682544
• 分子式: C14H16FN3O4
• 平均质量: 309.2929432
• 单一同位素质量: 309.11248423
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCCOc1ccc(F)cc1
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCCOc1ccc(cc1)F
• InChI: InChI=1S/C14H16FN3O4/c15-9-1-3-10(4-2-9)22-8-7-16-12(19)6-5-11-13(20)18-14(21)17-11/h1-4,11H,5-8H2,(H,16,19)(H2,17,18,20,21)
• InChIKey: RBTARPHVUWDTBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.634556
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.031153468
• LogD (pH = 7.4): -0.033616357
• Log P: -0.031121936
• 摩尔折射率: 73.8179 cm^3
• 极化性: 28.483946 Å^3
• 极化表面积: 96.53 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: 3
• Log P: -0.36
• LOG S: -2.46
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 7