2-(dimethyl-1,3-thiazol-5-yl)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 497971
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: N1(C(=O)Cc2sc(nc2C)C)C(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1sc(c(n1)C)CC(=O)N1CCCC1c1ccccc1C
• InChI: InChI=1S/C18H22N2OS/c1-12-7-4-5-8-15(12)16-9-6-10-20(16)18(21)11-17-13(2)19-14(3)22-17/h4-5,7-8,16H,6,9-11H2,1-3H3
• InChIKey: DRXOABJPODBOQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
• 别名: 2,4-dimethyl-5-{2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-thiazole

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9986496
• LogD (pH = 7.4): 3.000506
• Log P: 3.0005298
• 摩尔折射率: 89.8709 cm^3
• 极化性: 34.501106 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.29
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3