1-{4-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 795618
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CCC(N3C(=O)OCC3)CC2)cc1
• Canonical SMILES: O=C1CN(C(=O)N1)c1ccc(cc1)C(=O)N1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C18H20N4O5/c23-15-11-22(17(25)19-15)13-3-1-12(2-4-13)16(24)20-7-5-14(6-8-20)21-9-10-27-18(21)26/h1-4,14H,5-11H2,(H,19,23,25)
• InChIKey: CKMMFBXKHMAMHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[4-(2-oxo-1,3-oxazolidin-3-yl)-1-piperidinyl]carbonyl}phenyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.064493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.569244
• LogD (pH = 7.4): -0.5783228
• Log P: -0.56912684
• 摩尔折射率: 93.9691 cm^3
• 极化性: 35.68515 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.29
• LOG S: -2.12
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 3