N-[2-(2-methoxyphenoxy)phenyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide

• ChemBase编号: 461840
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C(=O)(N1CC2(OCC1)CCCC2)Nc1c(Oc2c(OC)cccc2)cccc1
• Canonical SMILES: COc1ccccc1Oc1ccccc1NC(=O)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C22H26N2O4/c1-26-19-10-4-5-11-20(19)28-18-9-3-2-8-17(18)23-21(25)24-14-15-27-22(16-24)12-6-7-13-22/h2-5,8-11H,6-7,12-16H2,1H3,(H,23,25)
• InChIKey: JLNWNXCAQZZSBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenoxy)phenyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
• IUPAC传统名: N-[2-(2-methoxyphenoxy)phenyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
• 别名: N-[2-(2-methoxyphenoxy)phenyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 11.737301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7273486
• LogD (pH = 7.4): 3.7273297
• Log P: 3.7273488
• 摩尔折射率: 107.4724 cm^3
• 极化性: 41.31875 Å^3
• 极化表面积: 60.03 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.17
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4