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

• ChemBase编号: 358285
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C20H24N2O2/c1-4-15-8-5-6-11-19(15)24-18-13-22(14-18)20(23)16-9-7-10-17(12-16)21(2)3/h5-12,18H,4,13-14H2,1-3H3
• InChIKey: JJUYCVLWUHTJFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.862294
• LogD (pH = 7.4): 3.8694715
• Log P: 3.8695638
• 摩尔折射率: 97.254 cm^3
• 极化性: 36.657146 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.06
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5