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

• ChemBase编号: 735488
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(Cc2nc(no2)COC)OCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCOC(C1)Cc1onc(n1)COC)C
• InChI: InChI=1S/C17H25N5O4/c1-4-5-12-8-14(21(2)19-12)17(23)22-6-7-25-13(10-22)9-16-18-15(11-24-3)20-26-16/h8,13H,4-7,9-11H2,1-3H3
• InChIKey: OKJNLEJQPJVCSN-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-methyl-3-propyl-1H-pyrazole-5-carbonyl)morpholine
• IUPAC传统名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-methyl-5-propylpyrazole-3-carbonyl)morpholine
• 别名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6642416
• LogD (pH = 7.4): 0.66432923
• Log P: 0.66433036
• 摩尔折射率: 106.6077 cm^3
• 极化性: 35.561146 Å^3
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.25
• LOG S: -2.09
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 7