5-{[2-(2-ethyl-1-benzofuran-3-yl)-1H-imidazol-1-yl]methyl}-3-methyl-1,2-oxazole

• ChemBase编号: 319146
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: c1(c2n(Cc3onc(c3)C)ccn2)c(oc2c1cccc2)CC
• Canonical SMILES: CCc1oc2c(c1c1nccn1Cc1onc(c1)C)cccc2
• InChI: InChI=1S/C18H17N3O2/c1-3-15-17(14-6-4-5-7-16(14)22-15)18-19-8-9-21(18)11-13-10-12(2)20-23-13/h4-10H,3,11H2,1-2H3
• InChIKey: DJMGBXNXCHQRNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(2-ethyl-1-benzofuran-3-yl)-1H-imidazol-1-yl]methyl}-3-methyl-1,2-oxazole
• IUPAC传统名: 5-{[2-(2-ethyl-1-benzofuran-3-yl)imidazol-1-yl]methyl}-3-methyl-1,2-oxazole
• 别名: 5-{[2-(2-ethyl-1-benzofuran-3-yl)-1H-imidazol-1-yl]methyl}-3-methylisoxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.770888
• LogD (pH = 7.4): 3.117115
• Log P: 3.124819
• 摩尔折射率: 98.0495 cm^3
• 极化性: 34.502914 Å^3
• 极化表面积: 56.99 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: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.04
• 极化表面积: 56.99 Å^2
• 可自由旋转的化学键: 4