3-{2-[5-(1-ethyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 594096
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c2n(ccn2)CC)c(ncn1CCN1C(=O)OCC1)c1ccccc1
• Canonical SMILES: CCn1ccnc1c1n(CCN2CCOC2=O)cnc1c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-2-22-9-8-20-18(22)17-16(15-6-4-3-5-7-15)21-14-24(17)11-10-23-12-13-26-19(23)25/h3-9,14H,2,10-13H2,1H3
• InChIKey: KTPAMIKRFVANSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[5-(1-ethyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[5-(1-ethylimidazol-2-yl)-4-phenylimidazol-1-yl]ethyl}-1,3-oxazolidin-2-one
• 别名: 3-[2-(1-ethyl-5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)ethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9048164
• LogD (pH = 7.4): 2.2058034
• Log P: 2.211618
• 摩尔折射率: 108.1978 cm^3
• 极化性: 39.15584 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.43
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 6