2-{3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]phenoxy}acetamide

• ChemBase编号: 653457
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(C(=O)c2cc(OCC(=O)N)ccc2)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C20H22N2O4/c1-13-5-3-6-14(2)19(13)26-17-10-22(11-17)20(24)15-7-4-8-16(9-15)25-12-18(21)23/h3-9,17H,10-12H2,1-2H3,(H2,21,23)
• InChIKey: LQAJTAFMBQVNBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.138735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3437421
• LogD (pH = 7.4): 2.3437421
• Log P: 2.3437421
• 摩尔折射率: 97.6356 cm^3
• 极化性: 37.338276 Å^3
• 极化表面积: 81.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.35
• 极化表面积: 81.86 Å^2
• 可自由旋转的化学键: 6