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

• ChemBase编号: 620405
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: c1(nc(c(o1)C)Cn1c(ncc1)C)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)Cn1ccnc1C
• InChI: InChI=1S/C20H19N3O2/c1-13-18(12-23-11-10-21-14(23)2)22-20(25-13)17-8-9-19(24-3)16-7-5-4-6-15(16)17/h4-11H,12H2,1-3H3
• InChIKey: VTVZIWSJWQTEMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9992148
• LogD (pH = 7.4): 2.7794921
• Log P: 3.00549
• 摩尔折射率: 106.3147 cm^3
• 极化性: 38.329517 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: 3.65
• LOG S: -4.75
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4