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

• ChemBase编号: 572199
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: N1(C(=O)c2c(cc(cc2)C)O)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C19H21NO3/c1-12-7-8-16(17(21)9-12)19(22)20-10-15(11-20)23-18-13(2)5-4-6-14(18)3/h4-9,15,21H,10-11H2,1-3H3
• InChIKey: VYCSWJXKQHOPEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.27443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6895046
• LogD (pH = 7.4): 4.6362066
• Log P: 4.690229
• 摩尔折射率: 90.2877 cm^3
• 极化性: 34.12642 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: 3.11
• LOG S: -3.55
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3