2-methyl-4-(1-{[1-(phenoxymethyl)cyclopropyl]methyl}-1H-imidazol-2-yl)-1,3-oxazole

• ChemBase编号: 618626
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(c2n(CC3(CC3)COc3ccccc3)ccn2)nc(oc1)C
• Canonical SMILES: Cc1occ(n1)c1nccn1CC1(CC1)COc1ccccc1
• InChI: InChI=1S/C18H19N3O2/c1-14-20-16(11-22-14)17-19-9-10-21(17)12-18(7-8-18)13-23-15-5-3-2-4-6-15/h2-6,9-11H,7-8,12-13H2,1H3
• InChIKey: WPXYCEVHCUPJMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(1-{[1-(phenoxymethyl)cyclopropyl]methyl}-1H-imidazol-2-yl)-1,3-oxazole
• IUPAC传统名: 2-methyl-4-(1-{[1-(phenoxymethyl)cyclopropyl]methyl}imidazol-2-yl)-1,3-oxazole
• 别名: 2-methyl-4-(1-{[1-(phenoxymethyl)cyclopropyl]methyl}-1H-imidazol-2-yl)-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6811376
• LogD (pH = 7.4): 2.7647855
• Log P: 2.7659872
• 摩尔折射率: 96.1639 cm^3
• 极化性: 33.83632 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.79
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6