3-[(4-methoxyphenyl)methyl]-5-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazole

• ChemBase编号: 313414
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c1(C(=O)N2C(c3nccs3)CCC2)cc(no1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1noc(c1)C(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C19H19N3O3S/c1-24-15-6-4-13(5-7-15)11-14-12-17(25-21-14)19(23)22-9-2-3-16(22)18-20-8-10-26-18/h4-8,10,12,16H,2-3,9,11H2,1H3
• InChIKey: HVPJZQIEKQMGHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-5-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazole
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-5-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazole
• 别名: 3-(4-methoxybenzyl)-5-{[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): 2.4378443
• LogD (pH = 7.4): 2.4380076
• Log P: 2.4380095
• 摩尔折射率: 98.4602 cm^3
• 极化性: 37.085857 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: 2.25
• LOG S: -4.25
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4