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

• ChemBase编号: 733598
• 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(cccc1C)C
• Canonical SMILES: O=C(c1cccc(c1)N(C)C)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C20H24N2O2/c1-14-7-5-8-15(2)19(14)24-18-12-22(13-18)20(23)16-9-6-10-17(11-16)21(3)4/h5-11,18H,12-13H2,1-4H3
• InChIKey: FCBSMNUDPDVCNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-N,N-dimethylaniline
• IUPAC传统名: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-N,N-dimethylaniline
• 别名: (3-{[3-(2,6-dimethylphenoxy)-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): 3.9311466
• LogD (pH = 7.4): 3.9383242
• Log P: 3.9384167
• 摩尔折射率: 97.6942 cm^3
• 极化性: 36.580906 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.0
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4