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

• ChemBase编号: 605279
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: c1(nc(sc1)CCC)C(=O)N1CC(Cc2nc(no2)COC)OCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCOC(C1)Cc1onc(n1)COC
• InChI: InChI=1S/C16H22N4O4S/c1-3-4-15-17-12(10-25-15)16(21)20-5-6-23-11(8-20)7-14-18-13(9-22-2)19-24-14/h10-11H,3-9H2,1-2H3
• InChIKey: CLPHSROEDMSHKJ-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-(2-propyl-1,3-thiazole-4-carbonyl)morpholine
• IUPAC传统名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-propyl-1,3-thiazole-4-carbonyl)morpholine
• 别名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(2-propyl-1,3-thiazol-4-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4245378
• LogD (pH = 7.4): 1.42454
• Log P: 1.42454
• 摩尔折射率: 92.5124 cm^3
• 极化性: 34.820744 Å^3
• 极化表面积: 90.58 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: -0.57
• LOG S: -2.69
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 7