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

• ChemBase编号: 314777
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)CCCn2c(ncc2)C)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C18H23N3O3/c1-14-19-9-11-20(14)10-5-8-18(22)21-12-15(13-21)24-17-7-4-3-6-16(17)23-2/h3-4,6-7,9,11,15H,5,8,10,12-13H2,1-2H3
• InChIKey: HEKRQNMJLICGDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20729421
• LogD (pH = 7.4): 0.97513694
• Log P: 1.2202039
• 摩尔折射率: 90.2214 cm^3
• 极化性: 35.077263 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.46
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7