3-(2-ethyl-1H-imidazol-1-yl)-1-[3-(3-methylphenoxy)azetidin-1-yl]propan-1-one

• ChemBase编号: 846580
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: CCc1nccn1CCC(=O)N1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C18H23N3O2/c1-3-17-19-8-10-20(17)9-7-18(22)21-12-16(13-21)23-15-6-4-5-14(2)11-15/h4-6,8,10-11,16H,3,7,9,12-13H2,1-2H3
• InChIKey: XXTZQNMICXBZKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[3-(3-methylphenoxy)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[3-(3-methylphenoxy)azetidin-1-yl]propan-1-one
• 别名: 2-ethyl-1-{3-[3-(3-methylphenoxy)-1-azetidinyl]-3-oxopropyl}-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3092161
• LogD (pH = 7.4): 2.1062312
• Log P: 2.3031712
• 摩尔折射率: 88.6713 cm^3
• 极化性: 34.311714 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: 1.97
• LOG S: -3.17
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6