2-(dimethyl-1,2-oxazol-4-yl)-N-{1-oxaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 667544
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: c1(c(onc1C)C)CC(=O)NC1CC2(OC1)CCCCC2
• Canonical SMILES: O=C(Cc1c(C)noc1C)NC1COC2(C1)CCCCC2
• InChI: InChI=1S/C16H24N2O3/c1-11-14(12(2)21-18-11)8-15(19)17-13-9-16(20-10-13)6-4-3-5-7-16/h13H,3-10H2,1-2H3,(H,17,19)
• InChIKey: MYLAIVXPZQZZQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{1-oxaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{1-oxaspiro[4.5]decan-3-yl}acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-1-oxaspiro[4.5]dec-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.018128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3474226
• LogD (pH = 7.4): 1.3474694
• Log P: 1.34747
• 摩尔折射率: 79.7816 cm^3
• 极化性: 30.565956 Å^3
• 极化表面积: 64.36 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: 1.28
• LOG S: -4.21
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 3