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

• ChemBase编号: 487863
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(nc(c(o1)C)CN1C(c2nccs2)CCC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN1CCCC1c1nccs1
• InChI: InChI=1S/C20H23N3O2S/c1-3-24-18-9-5-4-7-15(18)19-22-16(14(2)25-19)13-23-11-6-8-17(23)20-21-10-12-26-20/h4-5,7,9-10,12,17H,3,6,8,11,13H2,1-2H3
• InChIKey: JQAUZVVLBYILSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4275074
• LogD (pH = 7.4): 3.3879864
• Log P: 3.4356601
• 摩尔折射率: 112.6853 cm^3
• 极化性: 40.081676 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.91
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4