3-(2,5-dioxoimidazolidin-4-yl)-N-[(2-phenoxypyridin-3-yl)methyl]propanamide

• ChemBase编号: 375209
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1c(Oc2ccccc2)nccc1
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C18H18N4O4/c23-15(9-8-14-16(24)22-18(25)21-14)20-11-12-5-4-10-19-17(12)26-13-6-2-1-3-7-13/h1-7,10,14H,8-9,11H2,(H,20,23)(H2,21,22,24,25)
• InChIKey: UMMJQNWNJUOEDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(2-phenoxypyridin-3-yl)methyl]propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(2-phenoxypyridin-3-yl)methyl]propanamide
• 别名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(2-phenoxypyridin-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.629189
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.78357434
• LogD (pH = 7.4): 0.78114575
• Log P: 0.7836719
• 摩尔折射率: 92.0593 cm^3
• 极化性: 35.598194 Å^3
• 极化表面积: 109.42 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: 5
• 质子供体: 3
• Log P: -0.45
• LOG S: -2.71
• 极化表面积: 109.42 Å^2
• 可自由旋转的化学键: 7