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

• ChemBase编号: 508577
• 分子式: C15H21N5O4
• 平均质量: 335.35834
• 单一同位素质量: 335.15935418
• SMILES: c1(C(=O)N2CC(Cc3nc(no3)COC)OCC2)cn(nc1)CC
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)C(=O)c1cnn(c1)CC
• InChI: InChI=1S/C15H21N5O4/c1-3-20-8-11(7-16-20)15(21)19-4-5-23-12(9-19)6-14-17-13(10-22-2)18-24-14/h7-8,12H,3-6,9-10H2,1-2H3
• InChIKey: OAJIPOUQSVEUMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.13146287
• LogD (pH = 7.4): -0.13145019
• Log P: -0.13145003
• 摩尔折射率: 97.6594 cm^3
• 极化性: 31.988403 Å^3
• 极化表面积: 95.51 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: 7
• 质子供体: 0
• Log P: -1.62
• LOG S: -1.57
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 6