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

• ChemBase编号: 499197
• 分子式: C18H15N3O
• 平均质量: 289.3312
• 单一同位素质量: 289.12151212
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)Cn1cncc1
• Canonical SMILES: Cc1oc(nc1Cn1cncc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C18H15N3O/c1-13-17(11-21-9-8-19-12-21)20-18(22-13)16-7-6-14-4-2-3-5-15(14)10-16/h2-10,12H,11H2,1H3
• InChIKey: BXHOLEGQOYMCHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.513522
• LogD (pH = 7.4): 2.9781227
• Log P: 3.0400965
• 摩尔折射率: 95.4108 cm^3
• 极化性: 34.07126 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: 3.29
• LOG S: -4.12
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3