4-({5-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}methyl)morpholine

• ChemBase编号: 776015
• 分子式: C14H20N6O3
• 平均质量: 320.347
• 单一同位素质量: 320.15968853
• SMILES: c1(c2nc(no2)CN2CCOCC2)nnn(c1)CC1OCCC1
• Canonical SMILES: O1CCN(CC1)Cc1noc(n1)c1nnn(c1)CC1CCCO1
• InChI: InChI=1S/C14H20N6O3/c1-2-11(22-5-1)8-20-9-12(16-18-20)14-15-13(17-23-14)10-19-3-6-21-7-4-19/h9,11H,1-8,10H2
• InChIKey: RTOGQLJRKUINRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[1-(oxolan-2-ylmethyl)-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}methyl)morpholine
• 别名: 4-({5-[1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.4496375
• LogD (pH = 7.4): 0.4973074
• Log P: 0.49795026
• 摩尔折射率: 104.0467 cm^3
• 极化性: 31.55635 Å^3
• 极化表面积: 91.33 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: 8
• 质子供体: 0
• Log P: -0.71
• LOG S: -1.23
• 极化表面积: 91.33 Å^2
• 可自由旋转的化学键: 5