3-ethyl-5-{[5-(furan-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-4,5-dihydro-1,2-oxazole

• ChemBase编号: 380810
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: n1(c(c(nc1)c1ccccc1)c1occc1)CC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)Cn1cnc(c1c1ccco1)c1ccccc1
• InChI: InChI=1S/C19H19N3O2/c1-2-15-11-16(24-21-15)12-22-13-20-18(14-7-4-3-5-8-14)19(22)17-9-6-10-23-17/h3-10,13,16H,2,11-12H2,1H3
• InChIKey: COLDZMMUXFMXHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-{[5-(furan-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-4,5-dihydro-1,2-oxazole
• IUPAC传统名: 3-ethyl-5-{[5-(furan-2-yl)-4-phenylimidazol-1-yl]methyl}-4,5-dihydro-1,2-oxazole
• 别名: 3-ethyl-5-{[5-(2-furyl)-4-phenyl-1H-imidazol-1-yl]methyl}-4,5-dihydroisoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7002373
• LogD (pH = 7.4): 3.7590475
• Log P: 3.7598407
• 摩尔折射率: 91.0455 cm^3
• 极化性: 37.607685 Å^3
• 极化表面积: 52.55 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: 3.37
• LOG S: -4.42
• 极化表面积: 52.55 Å^2
• 可自由旋转的化学键: 5