N-(cyclohex-1-en-1-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 657570
• 分子式: C13H15N3OS
• 平均质量: 261.3427
• 单一同位素质量: 261.09358312
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCC1=CCCCC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCC1=CCCCC1
• InChI: InChI=1S/C13H15N3OS/c17-12(14-8-10-4-2-1-3-5-10)11-9-16-6-7-18-13(16)15-11/h4,6-7,9H,1-3,5,8H2,(H,14,17)
• InChIKey: ZGNUMUIZWGUIDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-(1-cyclohexen-1-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.264265
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0400426
• LogD (pH = 7.4): 2.0400746
• Log P: 2.040075
• 摩尔折射率: 83.6335 cm^3
• 极化性: 26.75778 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.36
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3