1-[3-(2-chlorophenoxy)azetidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 863031
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: N1(C(=O)CCCn2c(ncc2)C)CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1Cl)CCCn1ccnc1C
• InChI: InChI=1S/C17H20ClN3O2/c1-13-19-8-10-20(13)9-4-7-17(22)21-11-14(12-21)23-16-6-3-2-5-15(16)18/h2-3,5-6,8,10,14H,4,7,9,11-12H2,1H3
• InChIKey: FDCLRPPPDQBLND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9690102
• LogD (pH = 7.4): 1.7368529
• Log P: 1.9819198
• 摩尔折射率: 88.563 cm^3
• 极化性: 34.454895 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: 1.74
• LOG S: -3.12
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6