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

• ChemBase编号: 396068
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: n1c(onc1COC)CC1CN(C(=O)Cc2nc(sc2)C)CCO1
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C15H20N4O4S/c1-10-16-11(9-24-10)5-15(20)19-3-4-22-12(7-19)6-14-17-13(8-21-2)18-23-14/h9,12H,3-8H2,1-2H3
• InChIKey: LECIMGUZUGWDBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholin-4-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholin-4-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(2-methyl-1,3-thiazol-4-yl)acetyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.43044955
• LogD (pH = 7.4): 0.4318015
• Log P: 0.43181875
• 摩尔折射率: 87.3359 cm^3
• 极化性: 33.187138 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: -0.14
• LOG S: -2.96
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 6