4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-2-methylphenol

• ChemBase编号: 532157
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: N1(C(=O)c2cc(c(cc2)O)C)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C19H21NO3/c1-12-5-4-6-13(2)18(12)23-16-10-20(11-16)19(22)15-7-8-17(21)14(3)9-15/h4-9,16,21H,10-11H2,1-3H3
• InChIKey: BAQRDKGUQINDIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-2-methylphenol
• IUPAC传统名: 4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-2-methylphenol
• 别名: 4-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 8.824987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0400248
• LogD (pH = 7.4): 4.0243044
• Log P: 4.040229
• 摩尔折射率: 90.2877 cm^3
• 极化性: 34.124657 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 2.74
• LOG S: -3.23
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3