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

• ChemBase编号: 480401
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(C2N(Cc3sc(nc3)c3c(OC)cccc3)CCC2)c(onc1C)C
• Canonical SMILES: COc1ccccc1c1ncc(s1)CN1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C20H23N3O2S/c1-13-19(14(2)25-22-13)17-8-6-10-23(17)12-15-11-21-20(26-15)16-7-4-5-9-18(16)24-3/h4-5,7,9,11,17H,6,8,10,12H2,1-3H3
• InChIKey: DRNMNUYQESXAAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.91743904
• LogD (pH = 7.4): 2.688317
• Log P: 3.4584882
• 摩尔折射率: 114.165 cm^3
• 极化性: 40.004593 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: 3.16
• LOG S: -3.58
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5