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

• ChemBase编号: 536548
• 分子式: C18H23NO6
• 平均质量: 349.37832
• 单一同位素质量: 349.15253746
• SMILES: c12cc(OCC(=O)NC3CC4(OCC3)CCOCC4)ccc1OCO2
• Canonical SMILES: O=C(NC1CCOC2(C1)CCOCC2)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H23NO6/c20-17(11-22-14-1-2-15-16(9-14)24-12-23-15)19-13-3-6-25-18(10-13)4-7-21-8-5-18/h1-2,9,13H,3-8,10-12H2,(H,19,20)
• InChIKey: RQWPDBUQVXNXEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.54537
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17966568
• LogD (pH = 7.4): 0.17966565
• Log P: 0.17966568
• 摩尔折射率: 87.9322 cm^3
• 极化性: 34.94199 Å^3
• 极化表面积: 75.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.54
• 极化表面积: 75.25 Å^2
• 可自由旋转的化学键: 4