4-methyl-5-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-2-(propan-2-yl)-1,3-thiazole

• ChemBase编号: 612983
• 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)OCc1c(C)cccc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C19H24N2O2S/c1-12(2)18-20-14(4)17(24-18)19(22)21-9-16(10-21)23-11-15-8-6-5-7-13(15)3/h5-8,12,16H,9-11H2,1-4H3
• InChIKey: XJXTXRARWLRGBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-2-(propan-2-yl)-1,3-thiazole
• IUPAC传统名: 2-isopropyl-4-methyl-5-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-1,3-thiazole
• 别名: 2-isopropyl-4-methyl-5-({3-[(2-methylbenzyl)oxy]-1-azetidinyl}carbonyl)-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.639534
• LogD (pH = 7.4): 3.6395879
• Log P: 3.6395886
• 摩尔折射率: 96.5544 cm^3
• 极化性: 36.845406 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: 2.68
• LOG S: -4.0
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5