5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole

• ChemBase编号: 395170
• 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(cccc1C)C
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C19H24N2O2S/c1-11(2)18-20-14(5)17(24-18)19(22)21-9-15(10-21)23-16-12(3)7-6-8-13(16)4/h6-8,11,15H,9-10H2,1-5H3
• InChIKey: XTCJRBUNMSNELL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole
• IUPAC传统名: 5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-2-isopropyl-4-methyl-1,3-thiazole
• 别名: 5-{[3-(2,6-dimethylphenoxy)-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): 4.1195073
• LogD (pH = 7.4): 4.119561
• Log P: 4.119562
• 摩尔折射率: 96.4917 cm^3
• 极化性: 36.760372 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: 2.86
• LOG S: -4.15
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4