N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(3-methyl-1,2-oxazol-5-yl)acetamide

• ChemBase编号: 620382
• 分子式: C15H22N2O4
• 平均质量: 294.34618
• 单一同位素质量: 294.15795719
• SMILES: n1oc(cc1C)CC(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(Cc1onc(c1)C)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C15H22N2O4/c1-11-8-13(21-17-11)9-14(18)16-12-2-5-20-15(10-12)3-6-19-7-4-15/h8,12H,2-7,9-10H2,1H3,(H,16,18)
• InChIKey: BYBDPYRJHKGDGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-2-(3-methylisoxazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.894021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7102197
• LogD (pH = 7.4): -0.7102149
• Log P: -0.71021485
• 摩尔折射率: 76.8361 cm^3
• 极化性: 29.538435 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.02
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 3