5-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}-2-(pyrrolidin-1-yl)-1,3-thiazole

• ChemBase编号: 318070
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(ncc(s1)CN1CC(Oc2c(CC)cccc2)C1)N1CCCC1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C19H25N3OS/c1-2-15-7-3-4-8-18(15)23-16-12-21(13-16)14-17-11-20-19(24-17)22-9-5-6-10-22/h3-4,7-8,11,16H,2,5-6,9-10,12-14H2,1H3
• InChIKey: DKEXXTSFEUMBIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}-2-(pyrrolidin-1-yl)-1,3-thiazole
• IUPAC传统名: 5-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}-2-(pyrrolidin-1-yl)-1,3-thiazole
• 别名: 5-{[3-(2-ethylphenoxy)-1-azetidinyl]methyl}-2-(1-pyrrolidinyl)-1,3-thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6449754
• LogD (pH = 7.4): 4.3696914
• Log P: 4.394248
• 摩尔折射率: 98.9317 cm^3
• 极化性: 37.91048 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.93
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6