4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 793799
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(oc(nn1)C1CC1)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: C1CCN(CC(O1)Cn1cccn1)c1nnc(o1)C1CC1
• InChI: InChI=1S/C14H19N5O2/c1-5-15-19(7-1)10-12-9-18(6-2-8-20-12)14-17-16-13(21-14)11-3-4-11/h1,5,7,11-12H,2-4,6,8-10H2
• InChIKey: ANEUOELCOUZILR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7805184
• LogD (pH = 7.4): 0.780646
• Log P: 0.78064764
• 摩尔折射率: 89.3279 cm^3
• 极化性: 28.70448 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.71
• LOG S: -2.48
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 4