5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole

• ChemBase编号: 763796
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C19H24N2O2S/c1-5-14-8-6-7-9-16(14)23-15-10-21(11-15)19(22)17-13(4)20-18(24-17)12(2)3/h6-9,12,15H,5,10-11H2,1-4H3
• InChIKey: GBSZGJBVTJCJAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole
• IUPAC传统名: 5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-2-isopropyl-4-methyl-1,3-thiazole
• 别名: 5-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}-2-isopropyl-4-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): 4.0506544
• LogD (pH = 7.4): 4.050709
• Log P: 4.0507092
• 摩尔折射率: 96.0515 cm^3
• 极化性: 36.834694 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: 2.93
• LOG S: -4.21
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5