2,5-dimethoxy-N-{1-oxa-8-azaspiro[4.5]decan-3-yl}benzamide

• ChemBase编号: 687051
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: c1(C(=O)NC2CC3(OC2)CCNCC3)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C(=O)NC1COC2(C1)CCNCC2)OC
• InChI: InChI=1S/C17H24N2O4/c1-21-13-3-4-15(22-2)14(9-13)16(20)19-12-10-17(23-11-12)5-7-18-8-6-17/h3-4,9,12,18H,5-8,10-11H2,1-2H3,(H,19,20)
• InChIKey: FHGUHTQPZZAOEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethoxy-N-{1-oxa-8-azaspiro[4.5]decan-3-yl}benzamide
• IUPAC传统名: 2,5-dimethoxy-N-{1-oxa-8-azaspiro[4.5]decan-3-yl}benzamide
• 别名: 2,5-dimethoxy-N-1-oxa-8-azaspiro[4.5]dec-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 13.819431
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0182822
• LogD (pH = 7.4): -2.3196688
• Log P: 0.2009729
• 摩尔折射率: 86.6156 cm^3
• 极化性: 33.712975 Å^3
• 极化表面积: 68.82 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: 5
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.15
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 4