({2-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]phenyl}methyl)dimethylamine

• ChemBase编号: 738520
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c12c(noc2CCN(C(=O)c2c(CN(C)C)cccc2)C1)c1c(F)cccc1
• Canonical SMILES: CN(Cc1ccccc1C(=O)N1CCc2c(C1)c(no2)c1ccccc1F)C
• InChI: InChI=1S/C22H22FN3O2/c1-25(2)13-15-7-3-4-8-16(15)22(27)26-12-11-20-18(14-26)21(24-28-20)17-9-5-6-10-19(17)23/h3-10H,11-14H2,1-2H3
• InChIKey: YFYNTVYTPWNXTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]phenyl}methyl)dimethylamine
• IUPAC传统名: ({2-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]phenyl}methyl)dimethylamine
• 别名: (2-{[3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}benzyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46572682
• LogD (pH = 7.4): 2.2357063
• Log P: 3.2086194
• 摩尔折射率: 107.8052 cm^3
• 极化性: 41.181484 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.72
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4