1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 513033
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(noc1c1ccccc1)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: c1ccc(cc1)c1onc(n1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H21N5O/c1-2-7-17(8-3-1)18-21-19(22-25-18)24-11-5-10-23(12-13-24)15-16-6-4-9-20-14-16/h1-4,6-9,14H,5,10-13,15H2
• InChIKey: HABZTXHYIHUJBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-(3-pyridinylmethyl)-1,4-diazepane

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 1.78
• LOG S: -0.86
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5

JChem

• LogD (pH = 5.5): 0.5449119
• LogD (pH = 7.4): 2.2878728
• Log P: 2.8767517
• 摩尔折射率: 109.5215 cm^3
• 极化性: 37.388687 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0