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

• ChemBase编号: 646736
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C19H25N3O2/c1-4-17-20-9-11-21(17)10-8-18(23)22-12-16(13-22)24-19-14(2)6-5-7-15(19)3/h5-7,9,11,16H,4,8,10,12-13H2,1-3H3
• InChIKey: ISXIWMADRMFASN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8226376
• LogD (pH = 7.4): 2.6196525
• Log P: 2.8165925
• 摩尔折射率: 93.7125 cm^3
• 极化性: 36.077274 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: 2.43
• LOG S: -3.66
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6