2-(dimethyl-1,3-thiazol-5-yl)-1-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholin-4-yl)ethan-1-one

• ChemBase编号: 526550
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: c1(CC(=O)N2CC(Cc3nc(no3)COC)OCC2)sc(nc1C)C
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C16H22N4O4S/c1-10-13(25-11(2)17-10)7-16(21)20-4-5-23-12(8-20)6-15-18-14(9-22-3)19-24-15/h12H,4-9H2,1-3H3
• InChIKey: ZNZIVKACGFMHPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholin-4-yl)ethanone
• 别名: 4-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-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): 0.41713354
• LogD (pH = 7.4): 0.41900623
• Log P: 0.41903016
• 摩尔折射率: 92.0835 cm^3
• 极化性: 34.930992 Å^3
• 极化表面积: 90.58 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: 0.32
• LOG S: -3.46
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 6