1-{3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 457398
• 分子式: C20H21NO3
• 平均质量: 323.38564
• 单一同位素质量: 323.15214354
• SMILES: N1(C(=O)c2cc(C(=O)C)ccc2)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O=C(c1cccc(c1)C(=O)C)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C20H21NO3/c1-13-6-4-7-14(2)19(13)24-18-11-21(12-18)20(23)17-9-5-8-16(10-17)15(3)22/h4-10,18H,11-12H2,1-3H3
• InChIKey: SXYQRBYCQKDRSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.883174
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3880203
• LogD (pH = 7.4): 3.3880203
• Log P: 3.3880203
• 摩尔折射率: 93.6684 cm^3
• 极化性: 35.48973 Å^3
• 极化表面积: 46.61 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: 0
• Log P: 2.36
• LOG S: -3.57
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4