2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(2-ethylphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase编号: 791299
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(CC(=O)N2CC(C2)Oc2c(CC)cccc2)sc(nc1C)C
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C18H22N2O2S/c1-4-14-7-5-6-8-16(14)22-15-10-20(11-15)18(21)9-17-12(2)19-13(3)23-17/h5-8,15H,4,9-11H2,1-3H3
• InChIKey: FEUOWJIWSXVGOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(2-ethylphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(2-ethylphenoxy)azetidin-1-yl]ethanone
• 别名: 5-{2-[3-(2-ethylphenoxy)-1-azetidinyl]-2-oxoethyl}-2,4-dimethyl-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7854724
• LogD (pH = 7.4): 2.7873287
• Log P: 2.7873526
• 摩尔折射率: 90.9015 cm^3
• 极化性: 35.19091 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.22
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5