2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)morpholine

• ChemBase编号: 580536
• 分子式: C18H20N6O4
• 平均质量: 384.3892
• 单一同位素质量: 384.15460315
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CC(Cc2nc(no2)COC)OCC1
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C18H20N6O4/c1-26-12-16-19-17(28-21-16)9-14-10-23(7-8-27-14)18(25)15-11-24(22-20-15)13-5-3-2-4-6-13/h2-6,11,14H,7-10,12H2,1H3
• InChIKey: MWSYOBAWDCMHGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)morpholine
• IUPAC传统名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1-phenyl-1,2,3-triazole-4-carbonyl)morpholine
• 别名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.054096
• LogD (pH = 7.4): 1.054096
• Log P: 1.054096
• 摩尔折射率: 100.3541 cm^3
• 极化性: 37.715733 Å^3
• 极化表面积: 108.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -0.93
• LOG S: -2.52
• 极化表面积: 108.4 Å^2
• 可自由旋转的化学键: 6