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

• ChemBase编号: 558851
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: c1(C(=O)N2CC(Cc3nc(no3)COC)OCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCOC(C1)Cc1onc(n1)COC
• InChI: InChI=1S/C17H25N5O4/c1-4-5-22-12(2)14(9-18-22)17(23)21-6-7-25-13(10-21)8-16-19-15(11-24-3)20-26-16/h9,13H,4-8,10-11H2,1-3H3
• InChIKey: KSEUPVDHZFZBIH-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-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)morpholine
• IUPAC传统名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(5-methyl-1-propylpyrazole-4-carbonyl)morpholine
• 别名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]morpholine

理论计算性质

JChem

• 极化性: 35.56151 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
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5182401
• LogD (pH = 7.4): 0.51828337
• Log P: 0.51828396
• 摩尔折射率: 107.3331 cm^3

Provided by Chembridge

• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 0
• Log P: -0.63
• LOG S: -2.62