3-chloro-5-({3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine

• ChemBase编号: 755897
• 分子式: C20H17ClFN3O3
• 平均质量: 401.8186832
• 单一同位素质量: 401.09424732
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCC2)noc(c1)COc1cc(Cl)cnc1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)c1noc(c1)COc1cncc(c1)Cl
• InChI: InChI=1S/C20H17ClFN3O3/c21-14-8-16(11-23-10-14)27-12-17-9-18(24-28-17)20(26)25-7-1-2-19(25)13-3-5-15(22)6-4-13/h3-6,8-11,19H,1-2,7,12H2
• InChIKey: TVLBUHNKHWUWHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-({3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine
• IUPAC传统名: 3-chloro-5-({3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine
• 别名: 3-chloro-5-[(3-{[2-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-5-isoxazolyl)methoxy]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.226554
• LogD (pH = 7.4): 3.2275362
• Log P: 3.2275488
• 摩尔折射率: 101.6412 cm^3
• 极化性: 38.260708 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: 3.5
• LOG S: -5.2
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5