2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholin-4-yl)ethan-1-one

• ChemBase编号: 395725
• 分子式: C16H19N5O4S
• 平均质量: 377.41816
• 单一同位素质量: 377.11577511
• SMILES: c12nc(CC(=O)N3CC(Cc4nc(no4)COC)OCC3)cn1ccs2
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)C(=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C16H19N5O4S/c1-23-10-13-18-14(25-19-13)7-12-9-20(2-4-24-12)15(22)6-11-8-21-3-5-26-16(21)17-11/h3,5,8,12H,2,4,6-7,9-10H2,1H3
• InChIKey: RUYCLSCQOLLURL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholin-4-yl)ethanone
• 别名: 6-[2-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholin-4-yl)-2-oxoethyl]imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5335486
• LogD (pH = 7.4): 0.5467597
• Log P: 0.5469309
• 摩尔折射率: 105.1412 cm^3
• 极化性: 35.308746 Å^3
• 极化表面积: 94.99 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: 1.04
• LOG S: -2.84
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 6