N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2,5-dimethyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 818654
• 分子式: C15H22N2O4
• 平均质量: 294.34618
• 单一同位素质量: 294.15795719
• SMILES: c1(nc(oc1C)C)C(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: Cc1oc(c(n1)C(=O)NC1CCOC2(C1)CCOCC2)C
• InChI: InChI=1S/C15H22N2O4/c1-10-13(16-11(2)21-10)14(18)17-12-3-6-20-15(9-12)4-7-19-8-5-15/h12H,3-9H2,1-2H3,(H,17,18)
• InChIKey: AOQCDLKBBJMDEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2,5-dimethyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2,5-dimethyl-1,3-oxazole-4-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-2,5-dimethyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.503374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4559293
• LogD (pH = 7.4): -0.4559292
• Log P: -0.45592916
• 摩尔折射率: 76.8015 cm^3
• 极化性: 29.270449 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: -0.59
• LOG S: -3.2
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 2