2-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-N,N-dimethylaniline

• ChemBase编号: 681684
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(C(=O)c2c(N(C)C)cccc2)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: CN(c1ccccc1C(=O)N1CC(C1)Oc1c(C)cccc1C)C
• InChI: InChI=1S/C20H24N2O2/c1-14-8-7-9-15(2)19(14)24-16-12-22(13-16)20(23)17-10-5-6-11-18(17)21(3)4/h5-11,16H,12-13H2,1-4H3
• InChIKey: PKCWFDULHLEYRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 97.6942 cm^3
• 极化性: 36.58206 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9380848
• LogD (pH = 7.4): 3.9384124
• Log P: 3.9384167

Provided by Chembridge

• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.75