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

• ChemBase编号: 694064
• 分子式: C19H17N3O
• 平均质量: 303.35778
• 单一同位素质量: 303.13716218
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)Cn1c(ncc1)C
• Canonical SMILES: Cc1oc(nc1Cn1ccnc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H17N3O/c1-13-18(12-22-10-9-20-14(22)2)21-19(23-13)17-8-7-15-5-3-4-6-16(15)11-17/h3-11H,12H2,1-2H3
• InChIKey: QOMCDYSHNLVWDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[(2-methyl-1H-imidazol-1-yl)methyl]-2-(naphthalen-2-yl)-1,3-oxazole
• IUPAC传统名: 5-methyl-4-[(2-methylimidazol-1-yl)methyl]-2-(naphthalen-2-yl)-1,3-oxazole
• 别名: 5-methyl-4-[(2-methyl-1H-imidazol-1-yl)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): 2.1568859
• LogD (pH = 7.4): 2.9371634
• Log P: 3.1631613
• 摩尔折射率: 99.8515 cm^3
• 极化性: 35.83711 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: 3.48
• LOG S: -4.38
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3