3-(2,6-dimethylphenoxy)-1-(2-methyloxolane-2-carbonyl)azetidine

• ChemBase编号: 541496
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: N1(C(=O)C2(OCCC2)C)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O=C(C1(C)CCCO1)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C17H23NO3/c1-12-6-4-7-13(2)15(12)21-14-10-18(11-14)16(19)17(3)8-5-9-20-17/h4,6-7,14H,5,8-11H2,1-3H3
• InChIKey: QSJOCIXAKPNFBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethylphenoxy)-1-(2-methyloxolane-2-carbonyl)azetidine
• IUPAC传统名: 3-(2,6-dimethylphenoxy)-1-(2-methyloxolane-2-carbonyl)azetidine
• 别名: 3-(2,6-dimethylphenoxy)-1-[(2-methyltetrahydro-2-furanyl)carbonyl]azetidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8525965
• LogD (pH = 7.4): 2.8525965
• Log P: 2.8525965
• 摩尔折射率: 81.0481 cm^3
• 极化性: 31.554714 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: 2.15
• LOG S: -3.15
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3