1-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 469905
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(oc(nn1)CC)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: CCc1nnc(o1)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C15H21N5O/c1-3-14-17-18-15(21-14)20-8-4-7-19(9-10-20)13-5-6-16-11-12(13)2/h5-6,11H,3-4,7-10H2,1-2H3
• InChIKey: CYHXZZDBKYIRED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.68006235
• LogD (pH = 7.4): 0.7402616
• Log P: 1.6645285
• 摩尔折射率: 84.2514 cm^3
• 极化性: 30.271112 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -3.29
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3