2-(2,4-dichlorophenoxy)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethan-1-one

• ChemBase编号: 629454
• 分子式: C16H19Cl2NO3
• 平均质量: 344.23296
• 单一同位素质量: 343.07419883
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)Cl)CCC2(OCCC2)CC1
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C16H19Cl2NO3/c17-12-2-3-14(13(18)10-12)21-11-15(20)19-7-5-16(6-8-19)4-1-9-22-16/h2-3,10H,1,4-9,11H2
• InChIKey: SICQSKUUVRBCJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethan-1-one
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethanone
• 别名: 8-[(2,4-dichlorophenoxy)acetyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 16.582327
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.432809
• LogD (pH = 7.4): 2.432809
• Log P: 2.432809
• 摩尔折射率: 85.7371 cm^3
• 极化性: 33.6928 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.22
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3