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

• ChemBase编号: 626686
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1C(c2nccs2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1nc(c(o1)C)CN1CCCC1c1nccs1
• InChI: InChI=1S/C19H21N3O2S/c1-13-16(12-22-10-3-4-17(22)19-20-9-11-25-19)21-18(24-13)14-5-7-15(23-2)8-6-14/h5-9,11,17H,3-4,10,12H2,1-2H3
• InChIKey: DTPZCSNRSVZPQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-5-methyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole
• IUPAC传统名: 2-(4-methoxyphenyl)-5-methyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole
• 别名: 2-(4-methoxyphenyl)-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): 2.0246878
• LogD (pH = 7.4): 3.0256011
• Log P: 3.0788522
• 摩尔折射率: 107.9367 cm^3
• 极化性: 38.234516 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.08
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4