1-[4-({3-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethan-1-one

• ChemBase编号: 571915
• 分子式: C20H19N3O4S
• 平均质量: 397.44756
• 单一同位素质量: 397.1096271
• SMILES: c1(C(=O)N2C(c3nccs3)CCC2)noc(c1)COc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)c1noc(c1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H19N3O4S/c1-13(24)14-4-6-15(7-5-14)26-12-16-11-17(22-27-16)20(25)23-9-2-3-18(23)19-21-8-10-28-19/h4-8,10-11,18H,2-3,9,12H2,1H3
• InChIKey: CQEARUAOMYRLNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-({3-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethanone
• 别名: 1-{4-[(3-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}-5-isoxazolyl)methoxy]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.268597
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1401057
• LogD (pH = 7.4): 2.1402686
• Log P: 2.1402705
• 摩尔折射率: 103.7902 cm^3
• 极化性: 39.091293 Å^3
• 极化表面积: 85.53 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: 6
• 质子供体: 0
• Log P: 1.69
• LOG S: -4.02
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6