2-(2,5-dioxoimidazolidin-1-yl)-N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}acetamide

• ChemBase编号: 595648
• 分子式: C17H20FN3O4
• 平均质量: 349.3568032
• 单一同位素质量: 349.14378436
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCC1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C17H20FN3O4/c18-13-3-1-2-12(8-13)17(4-6-25-7-5-17)11-20-14(22)10-21-15(23)9-19-16(21)24/h1-3,8H,4-7,9-11H2,(H,19,24)(H,20,22)
• InChIKey: ZCIAKOPOPMKMBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.7105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2555343
• LogD (pH = 7.4): -0.25555503
• Log P: -0.25553402
• 摩尔折射率: 86.7493 cm^3
• 极化性: 33.25205 Å^3
• 极化表面积: 87.74 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: 2
• Log P: -0.18
• LOG S: -2.9
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5