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

• ChemBase编号: 560745
• 分子式: C25H21N5O3S
• 平均质量: 471.53094
• 单一同位素质量: 471.13651056
• SMILES: c1(nc(c(o1)C)CNC(=O)c1nc2n(c1)ccs2)c1c(NC(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1oc(c(n1)CNC(=O)c1nc2n(c1)ccs2)C)Cc1ccccc1
• InChI: InChI=1S/C25H21N5O3S/c1-16-20(14-26-23(32)21-15-30-11-12-34-25(30)29-21)28-24(33-16)18-9-5-6-10-19(18)27-22(31)13-17-7-3-2-4-8-17/h2-12,15H,13-14H2,1H3,(H,26,32)(H,27,31)
• InChIKey: ZKPNKCNOFVNKND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.2976322
• Log P: 3.2976356
• 摩尔折射率: 151.7515 cm^3
• 极化性: 48.760433 Å^3
• 极化表面积: 101.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.564145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2976003

Provided by Chembridge

• Log P: 2.65
• LOG S: -7.27
• 极化表面积: 101.53 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2