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

• ChemBase编号: 669900
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)CCCn2c(ncc2)C)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C19H25N3O2/c1-3-16-6-4-7-17(12-16)24-18-13-22(14-18)19(23)8-5-10-21-11-9-20-15(21)2/h4,6-7,9,11-12,18H,3,5,8,10,13-14H2,1-2H3
• InChIKey: YTGKRTDEZACAEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.45
• 极化表面积: 47.36 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3229555
• LogD (pH = 7.4): 2.0907984
• Log P: 2.3358653
• 摩尔折射率: 93.4004 cm^3
• 极化性: 36.152157 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7