({5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]furan-2-yl}methyl)dimethylamine

• ChemBase编号: 424798
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(C(=O)c2oc(cc2)CN(C)C)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)N1CC(C1)Oc1c(C)cccc1C)C
• InChI: InChI=1S/C19H24N2O3/c1-13-6-5-7-14(2)18(13)24-16-11-21(12-16)19(22)17-9-8-15(23-17)10-20(3)4/h5-9,16H,10-12H2,1-4H3
• InChIKey: IJKMWFMNSWTOKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]furan-2-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]furan-2-yl}methyl)dimethylamine
• 别名: 1-(5-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-2-furyl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.70015657
• LogD (pH = 7.4): 2.3616714
• Log P: 2.7520173
• 摩尔折射率: 94.0767 cm^3
• 极化性: 35.679092 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.62
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5