5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-2,4-dimethyl-1,3-thiazole

• ChemBase编号: 434074
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: c1(C(=O)N2CC(C2)Oc2c(CC)cccc2)c(nc(s1)C)C
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C17H20N2O2S/c1-4-13-7-5-6-8-15(13)21-14-9-19(10-14)17(20)16-11(2)18-12(3)22-16/h5-8,14H,4,9-10H2,1-3H3
• InChIKey: URHFFLROSDZAFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-2,4-dimethyl-1,3-thiazole
• IUPAC传统名: 5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-2,4-dimethyl-1,3-thiazole
• 别名: 5-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}-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): 2.8070984
• LogD (pH = 7.4): 2.8071861
• Log P: 2.807187
• 摩尔折射率: 86.8501 cm^3
• 极化性: 33.15954 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: 2.06
• LOG S: -3.27
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4