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

• ChemBase编号: 401362
• 分子式: C21H26N6O4
• 平均质量: 426.46894
• 单一同位素质量: 426.20155334
• SMILES: c1(nc(on1)CN1CCN(c2ncccn2)CCC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1ccc(c(c1OC)OC)c1noc(n1)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H26N6O4/c1-28-16-7-6-15(18(29-2)19(16)30-3)20-24-17(31-25-20)14-26-10-5-11-27(13-12-26)21-22-8-4-9-23-21/h4,6-9H,5,10-14H2,1-3H3
• InChIKey: CCQNBDRDGSZDKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 0.77752006
• LogD (pH = 7.4): 2.0855386
• Log P: 2.2091832
• 摩尔折射率: 127.3688 cm^3
• 极化性: 44.102177 Å^3
• 极化表面积: 98.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.29
• 极化表面积: 98.87 Å^2
• 可自由旋转的化学键: 4