N-(3-hydroxy-3-phenylpropyl)-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 482263
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)scc2)CCC(c1ccccc1)O
• InChI: InChI=1S/C16H17N3O2S/c1-18(8-7-14(20)12-5-3-2-4-6-12)15(21)13-11-19-9-10-22-16(19)17-13/h2-6,9-11,14,20H,7-8H2,1H3
• InChIKey: VTJKJDBWOUBNFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.442644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6311598
• LogD (pH = 7.4): 1.631191
• Log P: 1.6311914
• 摩尔折射率: 97.4527 cm^3
• 极化性: 32.411503 Å^3

Provided by Chembridge

• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.41