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

• ChemBase编号: 705208
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(noc1CN1CCN(c2ncccn2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H22N6O2/c1-26-16-6-4-15(5-7-16)18-22-17(27-23-18)14-24-10-3-11-25(13-12-24)19-20-8-2-9-21-19/h2,4-9H,3,10-14H2,1H3
• InChIKey: KUAIESMLXPQJCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1078923
• LogD (pH = 7.4): 2.460836
• Log P: 2.6013515
• 摩尔折射率: 114.4424 cm^3
• 极化性: 39.02619 Å^3
• 极化表面积: 80.41 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: 7
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.2
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 4