4-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4-oxazepane

• ChemBase编号: 523421
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: n1c(noc1c1cnc(N2CCCOCC2)cc1)C1CC1
• Canonical SMILES: O1CCCN(CC1)c1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C15H18N4O2/c1-6-19(7-9-20-8-1)13-5-4-12(10-16-13)15-17-14(18-21-15)11-2-3-11/h4-5,10-11H,1-3,6-9H2
• InChIKey: MBDAZLUXZGZCGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4-oxazepane
• IUPAC传统名: 4-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4-oxazepane
• 别名: 4-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3671913
• LogD (pH = 7.4): 2.446536
• Log P: 2.4476526
• 摩尔折射率: 90.3244 cm^3
• 极化性: 29.86221 Å^3
• 极化表面积: 64.28 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: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.2
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 3