N-{1-oxaspiro[4.5]decan-3-yl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 363017
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC1CC2(OC1)CCCCC2
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NC1COC2(C1)CCCCC2
• InChI: InChI=1S/C15H19N3O2S/c19-13(12-9-18-6-7-21-14(18)17-12)16-11-8-15(20-10-11)4-2-1-3-5-15/h6-7,9,11H,1-5,8,10H2,(H,16,19)
• InChIKey: CQDUHZOYKYYCQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxaspiro[4.5]decan-3-yl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-{1-oxaspiro[4.5]decan-3-yl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-1-oxaspiro[4.5]dec-3-ylimidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.326682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8776506
• LogD (pH = 7.4): 1.8776826
• Log P: 1.877683
• 摩尔折射率: 91.6294 cm^3
• 极化性: 30.679287 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.15
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2