4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine

• ChemBase编号: 408185
• 分子式: C15H17N5O4S
• 平均质量: 363.39158
• 单一同位素质量: 363.10012505
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(Cc2nc(no2)COC)OCC1
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C15H17N5O4S/c1-22-9-12-17-13(24-18-12)6-10-7-19(2-4-23-10)14(21)11-8-20-3-5-25-15(20)16-11/h3,5,8,10H,2,4,6-7,9H2,1H3
• InChIKey: NFDNPOVALCNPDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine
• IUPAC传统名: 4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine
• 别名: 6-[(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-morpholinyl)carbonyl]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): 0.47041187
• LogD (pH = 7.4): 0.4704427
• Log P: 0.4704431
• 摩尔折射率: 101.0898 cm^3
• 极化性: 33.300495 Å^3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.04
• LOG S: -3.12
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 5