ethyl 2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)-1,3-oxazole-4-carboxylate

• ChemBase编号: 626775
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n12c(nnc1CCCCC2)C1CCN(c2nc(co2)C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C18H25N5O3/c1-2-25-17(24)14-12-26-18(19-14)22-10-7-13(8-11-22)16-21-20-15-6-4-3-5-9-23(15)16/h12-13H,2-11H2,1H3
• InChIKey: QJSDBZLWZXCLKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1-piperidinyl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.228283
• LogD (pH = 7.4): 2.2302673
• Log P: 2.0302925
• 摩尔折射率: 97.9138 cm^3
• 极化性: 36.05386 Å^3
• 极化表面积: 86.28 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: 0
• Log P: 1.15
• LOG S: -2.8
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5