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

• ChemBase编号: 720810
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(N2CCCNCC2)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N1CCNCCC1
• InChI: InChI=1S/C20H23N5O2/c1-26-17-6-3-15(4-7-17)13-18-23-20(27-24-18)16-5-8-19(22-14-16)25-11-2-9-21-10-12-25/h3-8,14,21H,2,9-13H2,1H3
• InChIKey: HWOIHOXOGWDJFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.23571879
• LogD (pH = 7.4): 0.917636
• Log P: 3.054466
• 摩尔折射率: 115.7912 cm^3
• 极化性: 39.832073 Å^3
• 极化表面积: 76.31 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: 1
• Log P: 2.81
• LOG S: -3.26
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 5