1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(3-hydroxyphenyl)ethan-1-one

• ChemBase编号: 351954
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: N1(C(=O)Cc2cc(O)ccc2)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C19H21NO3/c1-13-5-3-6-14(2)19(13)23-17-11-20(12-17)18(22)10-15-7-4-8-16(21)9-15/h3-9,17,21H,10-12H2,1-2H3
• InChIKey: HYZMYELXDFPERR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(3-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(3-hydroxyphenyl)ethanone
• 别名: 3-{2-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.438061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.506923
• LogD (pH = 7.4): 3.5030358
• Log P: 3.5069728
• 摩尔折射率: 89.2979 cm^3
• 极化性: 34.417683 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: 2.91
• LOG S: -3.38
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4