1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 512622
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: N1(C(=O)Cc2nc(sc2)C)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)Cc1csc(n1)C
• InChI: InChI=1S/C17H20N2O2S/c1-11-5-4-6-12(2)17(11)21-15-8-19(9-15)16(20)7-14-10-22-13(3)18-14/h4-6,10,15H,7-9H2,1-3H3
• InChIKey: REZXTAAMUCCHPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 4-{2-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-2-oxoethyl}-2-methyl-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9768887
• LogD (pH = 7.4): 2.9782288
• Log P: 2.978246
• 摩尔折射率: 86.5941 cm^3
• 极化性: 33.360264 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: 2.53
• LOG S: -3.67
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4