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

• ChemBase编号: 666182
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(C(=O)N2C(c3c(OC)cccc3)CCC2)sc(nc1C)C(C)C
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C19H24N2O2S/c1-12(2)18-20-13(3)17(24-18)19(22)21-11-7-9-15(21)14-8-5-6-10-16(14)23-4/h5-6,8,10,12,15H,7,9,11H2,1-4H3
• InChIKey: KZZDYBUGNLOELG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole
• IUPAC传统名: 2-isopropyl-5-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-4-methyl-1,3-thiazole
• 别名: 2-isopropyl-5-{[2-(2-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-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): 3.5927396
• LogD (pH = 7.4): 3.5927932
• Log P: 3.592794
• 摩尔折射率: 96.4429 cm^3
• 极化性: 36.906006 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: 2.58
• LOG S: -3.92
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4