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

• ChemBase编号: 404584
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(ncc(s1)CN1CC(Oc2c(OC)cccc2)C1)N1CCCC1
• Canonical SMILES: COc1ccccc1OC1CN(C1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C18H23N3O2S/c1-22-16-6-2-3-7-17(16)23-14-11-20(12-14)13-15-10-19-18(24-15)21-8-4-5-9-21/h2-3,6-7,10,14H,4-5,8-9,11-13H2,1H3
• InChIKey: WLEBZMDIQABQLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7026305
• LogD (pH = 7.4): 3.2637045
• Log P: 3.2785866
• 摩尔折射率: 95.7527 cm^3
• 极化性: 36.832733 Å^3
• 极化表面积: 37.83 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: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -1.95
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6