5-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]methyl}-3-(propan-2-yl)-1,2-oxazole

• ChemBase编号: 630696
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(c2cc3c(cc2OC)CCC3)n(Cc2cc(no2)C(C)C)ccn1
• Canonical SMILES: COc1cc2CCCc2cc1c1nccn1Cc1onc(c1)C(C)C
• InChI: InChI=1S/C20H23N3O2/c1-13(2)18-11-16(25-22-18)12-23-8-7-21-20(23)17-9-14-5-4-6-15(14)10-19(17)24-3/h7-11,13H,4-6,12H2,1-3H3
• InChIKey: AYUOLTGYNOCWFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]methyl}-3-(propan-2-yl)-1,2-oxazole
• IUPAC传统名: 3-isopropyl-5-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]methyl}-1,2-oxazole
• 别名: 3-isopropyl-5-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]methyl}isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.911944
• LogD (pH = 7.4): 4.326575
• Log P: 4.337148
• 摩尔折射率: 108.0805 cm^3
• 极化性: 37.34556 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.5
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5