2-(3-chlorophenyl)-4-[(2-ethyl-1H-imidazol-1-yl)methyl]-5-methyl-1,3-oxazole

• ChemBase编号: 568614
• 分子式: C16H16ClN3O
• 平均质量: 301.77074
• 单一同位素质量: 301.09818983
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)Cn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C16H16ClN3O/c1-3-15-18-7-8-20(15)10-14-11(2)21-16(19-14)12-5-4-6-13(17)9-12/h4-9H,3,10H2,1-2H3
• InChIKey: UFMPTZLVKGMNTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-4-[(2-ethyl-1H-imidazol-1-yl)methyl]-5-methyl-1,3-oxazole
• IUPAC传统名: 2-(3-chlorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]-5-methyl-1,3-oxazole
• 别名: 2-(3-chlorophenyl)-4-[(2-ethyl-1H-imidazol-1-yl)methyl]-5-methyl-1,3-oxazole

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.4921222
• LogD (pH = 7.4): 3.2965238
• Log P: 3.478265
• 摩尔折射率: 92.833 cm^3
• 极化性: 31.987991 Å^3
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2

Provided by Chembridge

• 质子供体: 0
• Log P: 3.58
• LOG S: -4.46
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3