4-{[2-(4-methoxynaphthalen-1-yl)-1H-imidazol-1-yl]methyl}-3,5-dimethyl-1,2-oxazole

• ChemBase编号: 605189
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: c1(Cn2c(c3c4c(c(cc3)OC)cccc4)ncc2)c(onc1C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nccn1Cc1c(C)noc1C
• InChI: InChI=1S/C20H19N3O2/c1-13-18(14(2)25-22-13)12-23-11-10-21-20(23)17-8-9-19(24-3)16-7-5-4-6-15(16)17/h4-11H,12H2,1-3H3
• InChIKey: SPLJDIQMMDHFES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-methoxynaphthalen-1-yl)-1H-imidazol-1-yl]methyl}-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-{[2-(4-methoxynaphthalen-1-yl)imidazol-1-yl]methyl}-3,5-dimethyl-1,2-oxazole
• 别名: 4-{[2-(4-methoxy-1-naphthyl)-1H-imidazol-1-yl]methyl}-3,5-dimethylisoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8020408
• LogD (pH = 7.4): 3.3370028
• Log P: 3.3549776
• 摩尔折射率: 107.7203 cm^3
• 极化性: 38.31398 Å^3
• 极化表面积: 53.08 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: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.59
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4