2-(3-chlorophenyl)-4-(1H-imidazol-1-ylmethyl)-5-methyl-1,3-oxazole

• ChemBase编号: 381668
• 分子式: C14H12ClN3O
• 平均质量: 273.71758
• 单一同位素质量: 273.0668897
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)Cn1cncc1
• Canonical SMILES: Clc1cccc(c1)c1nc(c(o1)C)Cn1cncc1
• InChI: InChI=1S/C14H12ClN3O/c1-10-13(8-18-6-5-16-9-18)17-14(19-10)11-3-2-4-12(15)7-11/h2-7,9H,8H2,1H3
• InChIKey: UDYRBYQHHPKLJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-4-(1H-imidazol-1-ylmethyl)-5-methyl-1,3-oxazole
• IUPAC传统名: 2-(3-chlorophenyl)-4-(imidazol-1-ylmethyl)-5-methyl-1,3-oxazole
• 别名: 2-(3-chlorophenyl)-4-(1H-imidazol-1-ylmethyl)-5-methyl-1,3-oxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1280901
• LogD (pH = 7.4): 2.5926907
• Log P: 2.6546645
• 摩尔折射率: 83.7654 cm^3
• 极化性: 28.387207 Å^3
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.64
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3