5-{[(2-hydroxy-2-phenylethyl)(methyl)amino]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 326031
• 分子式: C25H28N4O2S
• 平均质量: 448.58042
• 单一同位素质量: 448.19329716
• SMILES: c1(c(n2c(n1)scc2)CN(CC(c1ccccc1)O)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C)CC(c1ccccc1)O
• InChI: InChI=1S/C25H28N4O2S/c1-27(18-22(30)20-11-7-4-8-12-20)17-21-23(26-25-29(21)15-16-32-25)24(31)28(2)14-13-19-9-5-3-6-10-19/h3-12,15-16,22,30H,13-14,17-18H2,1-2H3
• InChIKey: SVHSGMGYAJJSQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2-hydroxy-2-phenylethyl)(methyl)amino]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: 5-{[(2-hydroxy-2-phenylethyl)(methyl)amino]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: 5-{[(2-hydroxy-2-phenylethyl)(methyl)amino]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.111448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4564551
• LogD (pH = 7.4): 3.0929246
• Log P: 3.4457638
• 摩尔折射率: 140.3751 cm^3
• 极化性: 49.028183 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.77
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 9