5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 547991
• 分子式: C15H15N5O3S
• 平均质量: 345.3763
• 单一同位素质量: 345.08956037
• SMILES: c1(c2CN(C(=O)c3nc4n(c3)ccs4)CCc2on1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1noc2c1CN(CC2)C(=O)c1cn2c(n1)scc2)C
• InChI: InChI=1S/C15H15N5O3S/c1-18(2)14(22)12-9-7-19(4-3-11(9)23-17-12)13(21)10-8-20-5-6-24-15(20)16-10/h5-6,8H,3-4,7H2,1-2H3
• InChIKey: YURKMSDXFFSILV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: 5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-N,N-dimethyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: 5-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-N,N-dimethyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.018888677
• LogD (pH = 7.4): -0.018857472
• Log P: -0.018857075
• 摩尔折射率: 99.8641 cm^3
• 极化性: 31.905144 Å^3
• 极化表面积: 83.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.12
• LOG S: -2.07
• 极化表面积: 83.95 Å^2
• 可自由旋转的化学键: 2