5-(2,5-dimethylphenoxymethyl)-3-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazole

• ChemBase编号: 582477
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c1(C(=O)N2C(c3nccs3)CCC2)noc(c1)COc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)N1CCCC1c1nccs1)C
• InChI: InChI=1S/C20H21N3O3S/c1-13-5-6-14(2)18(10-13)25-12-15-11-16(22-26-15)20(24)23-8-3-4-17(23)19-21-7-9-27-19/h5-7,9-11,17H,3-4,8,12H2,1-2H3
• InChIKey: SUVRWHGUECGXOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylphenoxymethyl)-3-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazole
• IUPAC传统名: 5-(2,5-dimethylphenoxymethyl)-3-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazole
• 别名: 5-[(2,5-dimethylphenoxy)methyl]-3-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}isoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6093009
• LogD (pH = 7.4): 3.6094637
• Log P: 3.6094658
• 摩尔折射率: 103.4698 cm^3
• 极化性: 38.846886 Å^3
• 极化表面积: 68.46 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: 2.94
• LOG S: -5.63
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5