3-(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}pyrrolidin-2-yl)-5-methyl-1,2-oxazole

• ChemBase编号: 751832
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1C(c2noc(c2)C)CCC1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCCC1c1noc(c1)C
• InChI: InChI=1S/C19H22N4O2/c1-14-12-17(21-25-14)18-4-3-10-22(18)13-19-20-9-11-23(19)15-5-7-16(24-2)8-6-15/h5-9,11-12,18H,3-4,10,13H2,1-2H3
• InChIKey: LXJVMJPDQFKWAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}pyrrolidin-2-yl)-5-methyl-1,2-oxazole
• IUPAC传统名: 3-(1-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}pyrrolidin-2-yl)-5-methyl-1,2-oxazole
• 别名: 3-(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}pyrrolidin-2-yl)-5-methylisoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8579075
• LogD (pH = 7.4): 2.557656
• Log P: 2.5811079
• 摩尔折射率: 106.3077 cm^3
• 极化性: 37.267345 Å^3
• 极化表面积: 56.32 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: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -2.96
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 5