2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-({5-methyl-2-[2-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)acetamide

• ChemBase编号: 333502
• 分子式: C26H23N5O3S
• 平均质量: 485.55752
• 单一同位素质量: 485.15216062
• SMILES: c1(nc(c(o1)C)CNC(=O)Cc1nc2n(c1)ccs2)c1c(NC(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(Cc1cn2c(n1)scc2)NCc1nc(oc1C)c1ccccc1NC(=O)Cc1ccccc1
• InChI: InChI=1S/C26H23N5O3S/c1-17-22(15-27-23(32)14-19-16-31-11-12-35-26(31)28-19)30-25(34-17)20-9-5-6-10-21(20)29-24(33)13-18-7-3-2-4-8-18/h2-12,16H,13-15H2,1H3,(H,27,32)(H,29,33)
• InChIKey: RTOSMAXPGSUTIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-({5-methyl-2-[2-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)acetamide
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-({5-methyl-2-[2-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)acetamide
• 别名: 2-imidazo[2,1-b][1,3]thiazol-6-yl-N-[(5-methyl-2-{2-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.52
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2643645
• LogD (pH = 7.4): 3.277626
• Log P: 3.277801
• 摩尔折射率: 155.8029 cm^3
• 极化性: 50.799603 Å^3
• 极化表面积: 101.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.46
• LOG S: -6.9
• 极化表面积: 101.53 Å^2
• 可自由旋转的化学键: 8