4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]morpholine-2-carboxamide

• ChemBase编号: 522168
• 分子式: C18H18N4O4S
• 平均质量: 386.42492
• 单一同位素质量: 386.10487608
• SMILES: n12c(C(=O)N3CC(C(=O)N)OCC3)csc1nc(c2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn2c(n1)scc2C(=O)N1CCOC(C1)C(=O)N
• InChI: InChI=1S/C18H18N4O4S/c1-25-12-4-2-3-11(7-12)13-8-22-14(10-27-18(22)20-13)17(24)21-5-6-26-15(9-21)16(19)23/h2-4,7-8,10,15H,5-6,9H2,1H3,(H2,19,23)
• InChIKey: GJFJGGKSPCXFEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]morpholine-2-carboxamide
• IUPAC传统名: 4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]morpholine-2-carboxamide
• 别名: 4-{[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.11652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.549578
• LogD (pH = 7.4): 0.55112547
• Log P: 0.55114526
• 摩尔折射率: 110.2157 cm^3
• 极化性: 38.71657 Å^3
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.58
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 4