N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carboxamide

• ChemBase编号: 387148
• 分子式: C17H26N6O4
• 平均质量: 378.42614
• 单一同位素质量: 378.20155334
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)N1CC(Cc2nc(no2)COC)OCC1
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)C(=O)Nc1c(C)nn(c1C)CC
• InChI: InChI=1S/C17H26N6O4/c1-5-23-12(3)16(11(2)20-23)19-17(24)22-6-7-26-13(9-22)8-15-18-14(10-25-4)21-27-15/h13H,5-10H2,1-4H3,(H,19,24)
• InChIKey: BLWDAHFDNSKOFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: -0.21
• LOG S: -3.09
• 极化表面积: 107.54 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.292459
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5070626
• LogD (pH = 7.4): 0.50768846
• Log P: 0.5077508
• 摩尔折射率: 111.8619 cm^3
• 极化性: 36.83594 Å^3
• 极化表面积: 107.54 Å^2
• 可自由旋转的化学键: 6