2-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]pyrrolidin-2-yl}-1,3-thiazole

• ChemBase编号: 556782
• 分子式: C15H16F2N2OS
• 平均质量: 310.3621464
• 单一同位素质量: 310.09514058
• SMILES: c1(CN2C(c3nccs3)CCC2)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1CN1CCCC1c1nccs1)F)F
• InChI: InChI=1S/C15H16F2N2OS/c1-20-13-5-4-11(16)14(17)10(13)9-19-7-2-3-12(19)15-18-6-8-21-15/h4-6,8,12H,2-3,7,9H2,1H3
• InChIKey: JPQFJQWAPXXPBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]pyrrolidin-2-yl}-1,3-thiazole
• IUPAC传统名: 2-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]pyrrolidin-2-yl}-1,3-thiazole
• 别名: 2-[1-(2,3-difluoro-6-methoxybenzyl)pyrrolidin-2-yl]-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7018497
• LogD (pH = 7.4): 3.1079042
• Log P: 3.1165614
• 摩尔折射率: 77.931 cm^3
• 极化性: 29.627167 Å^3
• 极化表面积: 25.36 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: 2.79
• LOG S: -2.84
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4