N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

• ChemBase编号: 458180
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: N1(C(=O)OCC1)c1c(NC(=O)N2CCC(Oc3ncccn3)CC2)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)Nc1ccccc1N1CCOC1=O
• InChI: InChI=1S/C19H21N5O4/c25-18(22-15-4-1-2-5-16(15)24-12-13-27-19(24)26)23-10-6-14(7-11-23)28-17-20-8-3-9-21-17/h1-5,8-9,14H,6-7,10-13H2,(H,22,25)
• InChIKey: ZAYFQOMDWSWQQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• IUPAC传统名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• 别名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

理论计算性质

JChem

• 摩尔折射率: 101.6191 cm^3
• 极化性: 38.229702 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.152434
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2817819
• LogD (pH = 7.4): 1.2817849
• Log P: 1.2817923

Provided by Chembridge

• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.88