1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(2-methoxyethoxy)ethan-1-one

• ChemBase编号: 665756
• 分子式: C16H23NO4
• 平均质量: 293.35812
• 单一同位素质量: 293.16270822
• SMILES: N1(C(=O)COCCOC)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: COCCOCC(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C16H23NO4/c1-12-5-4-6-13(2)16(12)21-14-9-17(10-14)15(18)11-20-8-7-19-3/h4-6,14H,7-11H2,1-3H3
• InChIKey: QPOHWGCFJPOVEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(2-methoxyethoxy)ethan-1-one
• IUPAC传统名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(2-methoxyethoxy)ethanone
• 别名: 3-(2,6-dimethylphenoxy)-1-[(2-methoxyethoxy)acetyl]azetidine

理论计算性质

JChem

• Acid pKa: 19.770346
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7551013
• LogD (pH = 7.4): 1.7551013
• Log P: 1.7551013
• 摩尔折射率: 80.092 cm^3
• 极化性: 31.148184 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: 1.72
• LOG S: -2.81
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7