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

• ChemBase编号: 841217
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: N1(C(=O)Cc2sc(nc2C)C)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C17H20N2O2S/c1-11-16(22-12(2)18-11)10-17(20)19-8-7-15(19)13-5-4-6-14(9-13)21-3/h4-6,9,15H,7-8,10H2,1-3H3
• InChIKey: NHJLJRBIMIJMLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[2-(3-methoxyphenyl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[2-(3-methoxyphenyl)azetidin-1-yl]ethanone
• 别名: 5-{2-[2-(3-methoxyphenyl)azetidin-1-yl]-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): 1.8101944
• LogD (pH = 7.4): 1.8120507
• Log P: 1.8120744
• 摩尔折射率: 86.6483 cm^3
• 极化性: 33.423977 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.43
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4