3-(3-{2-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}phenyl)-1,3-oxazolidin-2-one

• ChemBase编号: 325737
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(n(c2cc(N3C(=O)OCC3)ccc2)ccn1)c1cnc(nc1)N1CCCC1
• Canonical SMILES: O=C1OCCN1c1cccc(c1)n1ccnc1c1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C20H20N6O2/c27-20-26(10-11-28-20)17-5-3-4-16(12-17)25-9-6-21-18(25)15-13-22-19(23-14-15)24-7-1-2-8-24/h3-6,9,12-14H,1-2,7-8,10-11H2
• InChIKey: VLWYXNQEVPWZLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{2-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}phenyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(3-{2-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]imidazol-1-yl}phenyl)-1,3-oxazolidin-2-one
• 别名: 3-{3-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-imidazol-1-yl]phenyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3094475
• LogD (pH = 7.4): 2.5747464
• Log P: 2.5798402
• 摩尔折射率: 125.3214 cm^3
• 极化性: 40.353813 Å^3
• 极化表面积: 76.38 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: 0
• Log P: 3.91
• LOG S: -5.28
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4