5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-2-methylphenol

• ChemBase编号: 740679
• 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)C)O)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C19H21NO3/c1-3-14-6-4-5-7-18(14)23-16-11-20(12-16)19(22)15-9-8-13(2)17(21)10-15/h4-10,16,21H,3,11-12H2,1-2H3
• InChIKey: KDQADXIZHNEYSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-2-methylphenol
• IUPAC传统名: 5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-2-methylphenol
• 别名: 5-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.19701
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9712894
• LogD (pH = 7.4): 3.9645424
• Log P: 3.9713762
• 摩尔折射率: 89.8475 cm^3
• 极化性: 34.200565 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4