2-(2,4-dioxoimidazolidin-1-yl)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide

• ChemBase编号: 382716
• 分子式: C17H16N4O4
• 平均质量: 340.33334
• 单一同位素质量: 340.11715501
• SMILES: C1(=O)NC(=O)CN1CC(=O)NCc1c(Oc2ccccc2)nccc1
• Canonical SMILES: O=C(CN1CC(=O)NC1=O)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C17H16N4O4/c22-14(10-21-11-15(23)20-17(21)24)19-9-12-5-4-8-18-16(12)25-13-6-2-1-3-7-13/h1-8H,9-11H2,(H,19,22)(H,20,23,24)
• InChIKey: KRGLXABVPUTSFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxoimidazolidin-1-yl)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(2,4-dioxoimidazolidin-1-yl)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide
• 别名: 2-(2,4-dioxo-1-imidazolidinyl)-N-[(2-phenoxy-3-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.617753
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26961938
• LogD (pH = 7.4): 0.2671244
• Log P: 0.26971775
• 摩尔折射率: 87.7563 cm^3
• 极化性: 33.766624 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.8
• LOG S: -3.05
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6