N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetamide

• ChemBase编号: 529332
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: c12=NCCn1c(CC(=O)NC1CC3(OCC1)CCOCC3)cs2
• Canonical SMILES: O=C(Cc1csc2=NCCn12)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C16H23N3O3S/c20-14(9-13-11-23-15-17-4-5-19(13)15)18-12-1-6-22-16(10-12)2-7-21-8-3-16/h11-12H,1-10H2,(H,18,20)
• InChIKey: UROWBKPVCNRXLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetamide
• 别名: 2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-N-1,9-dioxaspiro[5.5]undec-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.386514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4194242
• LogD (pH = 7.4): -0.80474806
• Log P: -0.78690004
• 摩尔折射率: 90.625 cm^3
• 极化性: 34.632248 Å^3
• 极化表面积: 63.16 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: 4
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.55
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3