1-[4-({3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 552937
• 分子式: C23H20FN5O3
• 平均质量: 433.4350032
• 单一同位素质量: 433.15501775
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCC2)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C23H20FN5O3/c24-17-5-3-16(4-6-17)22-2-1-11-28(22)23(30)21-12-20(32-27-21)13-31-19-9-7-18(8-10-19)29-15-25-14-26-29/h3-10,12,14-15,22H,1-2,11,13H2
• InChIKey: NBPWPVQPRVYOGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2403777
• LogD (pH = 7.4): 3.2404742
• Log P: 3.2404754
• 摩尔折射率: 116.5291 cm^3
• 极化性: 43.38904 Å^3
• 极化表面积: 86.28 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: 7
• 质子供体: 0
• Log P: 3.45
• LOG S: -5.61
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6