5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-2-methoxyphenol

• ChemBase编号: 449665
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: N1(C(=O)c2cc(c(cc2)OC)O)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C19H21NO4/c1-12-5-4-6-13(2)18(12)24-15-10-20(11-15)19(22)14-7-8-17(23-3)16(21)9-14/h4-9,15,21H,10-11H2,1-3H3
• InChIKey: DHEYJAJWSMETBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-2-methoxyphenol
• IUPAC传统名: 5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-2-methoxyphenol
• 别名: 5-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.2668495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3690624
• LogD (pH = 7.4): 3.363318
• Log P: 3.369136
• 摩尔折射率: 91.7097 cm^3
• 极化性: 34.88656 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.82
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4