({5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1,3,4-oxadiazol-2-yl}methyl)dimethylamine

• ChemBase编号: 331464
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(nnc(o1)CN(C)C)C(=O)N1CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1nnc(o1)CN(C)C
• InChI: InChI=1S/C17H22N4O3/c1-4-12-7-5-6-8-14(12)23-13-9-21(10-13)17(22)16-19-18-15(24-16)11-20(2)3/h5-8,13H,4,9-11H2,1-3H3
• InChIKey: AWMZYOFGJFRMSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1,3,4-oxadiazol-2-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1,3,4-oxadiazol-2-yl}methyl)dimethylamine
• 别名: 1-(5-{[3-(2-ethylphenoxy)azetidin-1-yl]carbonyl}-1,3,4-oxadiazol-2-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.39536375
• LogD (pH = 7.4): 1.1111466
• Log P: 1.1350678
• 摩尔折射率: 91.0979 cm^3
• 极化性: 34.041386 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.63
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6