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

• ChemBase编号: 712238
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: n1(c(ncc1)c1cc2c(OC(C2)(C)C)cc1)Cc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)Cn1ccnc1c1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C18H19N3O2/c1-12-8-15(20-23-12)11-21-7-6-19-17(21)13-4-5-16-14(9-13)10-18(2,3)22-16/h4-9H,10-11H2,1-3H3
• InChIKey: RLKRDZLUHAVCPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.449665
• LogD (pH = 7.4): 3.0305743
• Log P: 3.0526428
• 摩尔折射率: 98.523 cm^3
• 极化性: 33.735046 Å^3
• 极化表面积: 53.08 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: 2.8
• LOG S: -3.85
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 3