1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-4-(1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 707362
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C(=O)CCCn2cncc2)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)CCCn1cncc1
• InChI: InChI=1S/C18H23N3O2/c1-14-5-3-6-15(2)18(14)23-16-11-21(12-16)17(22)7-4-9-20-10-8-19-13-20/h3,5-6,8,10,13,16H,4,7,9,11-12H2,1-2H3
• InChIKey: NYJPIFUQCDLKAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-4-(1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-4-(imidazol-1-yl)butan-1-one
• 别名: 1-{4-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-4-oxobutyl}-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7487887
• LogD (pH = 7.4): 2.2129548
• Log P: 2.2816532
• 摩尔折射率: 89.3999 cm^3
• 极化性: 34.31424 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.22
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6