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

• ChemBase编号: 734779
• 分子式: C22H21N3O4
• 平均质量: 391.41984
• 单一同位素质量: 391.15320617
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)noc(c1)COc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)c1noc(c1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C22H21N3O4/c1-15(26)16-7-9-17(10-8-16)28-14-18-13-20(24-29-18)22(27)25-12-4-6-21(25)19-5-2-3-11-23-19/h2-3,5,7-11,13,21H,4,6,12,14H2,1H3
• InChIKey: RYLMRRBILPUAJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-({3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethanone
• 别名: 1-{4-[(3-{[2-(2-pyridinyl)-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): 2.257849
• LogD (pH = 7.4): 2.271928
• Log P: 2.2721107
• 摩尔折射率: 106.5757 cm^3
• 极化性: 40.35349 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: 1.85
• LOG S: -4.31
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6