2-(2-methyl-1,3-thiazol-4-yl)-N-{1-oxaspiro[4.4]nonan-3-yl}acetamide

• ChemBase编号: 333062
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: n1c(CC(=O)NC2CC3(OC2)CCCC3)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C14H20N2O2S/c1-10-15-11(9-19-10)6-13(17)16-12-7-14(18-8-12)4-2-3-5-14/h9,12H,2-8H2,1H3,(H,16,17)
• InChIKey: SDRJXPHLMJSIKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{1-oxaspiro[4.4]nonan-3-yl}acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{1-oxaspiro[4.4]nonan-3-yl}acetamide
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-N-1-oxaspiro[4.4]non-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.063216
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3737745
• LogD (pH = 7.4): 1.3751152
• Log P: 1.3751323
• 摩尔折射率: 73.2745 cm^3
• 极化性: 28.757849 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.85
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3