1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[1-(pyrimidin-2-yl)piperidin-3-yl]urea

• ChemBase编号: 757203
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: N1(C(=O)OCC1)c1cc(NC(=O)NC2CN(c3ncccn3)CCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCOC1=O)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H22N6O3/c26-18(22-14-4-1-6-16(12-14)25-10-11-28-19(25)27)23-15-5-2-9-24(13-15)17-20-7-3-8-21-17/h1,3-4,6-8,12,15H,2,5,9-11,13H2,(H2,22,23,26)
• InChIKey: SDFUOCVLEHSJLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[1-(pyrimidin-2-yl)piperidin-3-yl]urea
• IUPAC传统名: 1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[1-(pyrimidin-2-yl)piperidin-3-yl]urea
• 别名: N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-N'-(1-pyrimidin-2-ylpiperidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 13.239222
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7790631
• LogD (pH = 7.4): 1.7812063
• Log P: 1.7812343
• 摩尔折射率: 104.467 cm^3
• 极化性: 38.66451 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.12
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4