N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 417453
• 分子式: C24H24N4O4S
• 平均质量: 464.53676
• 单一同位素质量: 464.15182627
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1COCC1)CN(C(=O)c1cn2c(n1)scc2)Cc1cccnc1
• InChI: InChI=1S/C24H24N4O4S/c1-30-22-11-17(4-5-21(22)32-19-6-9-31-16-19)13-28(14-18-3-2-7-25-12-18)23(29)20-15-27-8-10-33-24(27)26-20/h2-5,7-8,10-12,15,19H,6,9,13-14,16H2,1H3
• InChIKey: VHDVDMIOHWFUOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-N-(3-pyridinylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.221969
• LogD (pH = 7.4): 2.2932415
• Log P: 2.2942512
• 摩尔折射率: 135.617 cm^3
• 极化性: 47.349594 Å^3
• 极化表面积: 78.19 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: 7
• 质子供体: 0
• Log P: 0.99
• LOG S: -3.84
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 7