N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-3-methyl-3-phenylbutanamide

• ChemBase编号: 580696
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c12=NCCn1c(cs2)CNC(=O)CC(c1ccccc1)(C)C
• Canonical SMILES: O=C(CC(c1ccccc1)(C)C)NCc1csc2=NCCn12
• InChI: InChI=1S/C17H21N3OS/c1-17(2,13-6-4-3-5-7-13)10-15(21)19-11-14-12-22-16-18-8-9-20(14)16/h3-7,12H,8-11H2,1-2H3,(H,19,21)
• InChIKey: LUMLTYUMQHLOLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-3-methyl-3-phenylbutanamide
• IUPAC传统名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-3-methyl-3-phenylbutanamide
• 别名: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-3-methyl-3-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 15.613608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5709497
• LogD (pH = 7.4): 2.1091282
• Log P: 2.1230671
• 摩尔折射率: 92.0217 cm^3
• 极化性: 35.045128 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.11
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 5