8-[2-(2-ethylphenoxy)ethyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 791225
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)CCOc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OCCN1CCC2(CCC1=O)CCCO2
• InChI: InChI=1S/C19H27NO3/c1-2-16-6-3-4-7-17(16)22-15-13-20-12-11-19(9-5-14-23-19)10-8-18(20)21/h3-4,6-7H,2,5,8-15H2,1H3
• InChIKey: OTQARLDMYMFTDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-ethylphenoxy)ethyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[2-(2-ethylphenoxy)ethyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[2-(2-ethylphenoxy)ethyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6484237
• LogD (pH = 7.4): 2.648424
• Log P: 2.648424
• 摩尔折射率: 90.3587 cm^3
• 极化性: 35.310562 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.29
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5