1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-(oxolan-2-ylmethoxy)ethan-1-one

• ChemBase编号: 541098
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: N1(C(=O)COCC2OCCC2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)COCC1CCCO1
• InChI: InChI=1S/C18H25NO4/c1-2-14-6-3-4-8-17(14)23-16-10-19(11-16)18(20)13-21-12-15-7-5-9-22-15/h3-4,6,8,15-16H,2,5,7,9-13H2,1H3
• InChIKey: DFVZCIKIWFMBJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-(oxolan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-(oxolan-2-ylmethoxy)ethanone
• 别名: 3-(2-ethylphenoxy)-1-[(tetrahydro-2-furanylmethoxy)acetyl]azetidine

理论计算性质

JChem

• Acid pKa: 19.769829
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.151813
• LogD (pH = 7.4): 2.151813
• Log P: 2.151813
• 摩尔折射率: 86.863 cm^3
• 极化性: 34.174206 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.25
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7