3,5-dimethyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,2-oxazole

• ChemBase编号: 770528
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: c1(CN2C(c3nccs3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1CN1CCCC1c1nccs1)C
• InChI: InChI=1S/C13H17N3OS/c1-9-11(10(2)17-15-9)8-16-6-3-4-12(16)13-14-5-7-18-13/h5,7,12H,3-4,6,8H2,1-2H3
• InChIKey: CTWITWYWPAFKJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,2-oxazole
• 别名: 3,5-dimethyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.18410768
• LogD (pH = 7.4): 1.5414718
• Log P: 1.6843055
• 摩尔折射率: 72.2182 cm^3
• 极化性: 27.22939 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -1.41
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3