1-(2-methylpyridin-4-yl)-4-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,4-diazepane

• ChemBase编号: 430595
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c(occ1CN1CCN(c2cc(ncc2)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-17-14-20(8-9-22-17)25-11-5-10-24(12-13-25)15-19-16-26-21(23-19)18-6-3-2-4-7-18/h2-4,6-9,14,16H,5,10-13,15H2,1H3
• InChIKey: XREYAWZKYKUZSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,4-diazepane
• 别名: 1-(2-methyl-4-pyridinyl)-4-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.83770436
• LogD (pH = 7.4): 1.0231326
• Log P: 2.6746733
• 摩尔折射率: 113.7381 cm^3
• 极化性: 40.039726 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.46
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4