6-(3-fluorophenyl)-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 656746
• 分子式: C21H17FN4OS
• 平均质量: 392.4492832
• 单一同位素质量: 392.1107104
• SMILES: n12c(C(=O)N(Cc3ncccc3)CC=C)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: C=CCN(C(=O)c1csc2n1cc(n2)c1cccc(c1)F)Cc1ccccn1
• InChI: InChI=1S/C21H17FN4OS/c1-2-10-25(12-17-8-3-4-9-23-17)20(27)19-14-28-21-24-18(13-26(19)21)15-6-5-7-16(22)11-15/h2-9,11,13-14H,1,10,12H2
• InChIKey: RAMUYQKCDMLWGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluorophenyl)-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluorophenyl)-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-allyl-6-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4873364
• LogD (pH = 7.4): 3.5062976
• Log P: 3.5065444
• 摩尔折射率: 118.3385 cm^3
• 极化性: 41.235435 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -3.74
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 6