1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase编号: 610883
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1CCN(c2ncccn2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1nc(c(o1)C)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H25N5O2/c1-16-19(24-20(28-16)17-5-7-18(27-2)8-6-17)15-25-11-4-12-26(14-13-25)21-22-9-3-10-23-21/h3,5-10H,4,11-15H2,1-2H3
• InChIKey: MHTPEPOUHNUFII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-pyrimidinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6100544
• LogD (pH = 7.4): 2.228727
• Log P: 2.5581415
• 摩尔折射率: 119.5267 cm^3
• 极化性: 41.651127 Å^3
• 极化表面积: 67.52 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: 6
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.34
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 4