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

• ChemBase编号: 476359
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: c12c(noc1CCN(C2)Cc1cc(C(N(C)C)C)ccc1)c1cc(F)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)CN1CCc2c(C1)c(no2)c1cccc(c1)F)C)C
• InChI: InChI=1S/C23H26FN3O/c1-16(26(2)3)18-7-4-6-17(12-18)14-27-11-10-22-21(15-27)23(25-28-22)19-8-5-9-20(24)13-19/h4-9,12-13,16H,10-11,14-15H2,1-3H3
• InChIKey: AGQSTTJXNIIDTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1858053
• LogD (pH = 7.4): 2.009781
• Log P: 4.2685986
• 摩尔折射率: 111.8949 cm^3
• 极化性: 43.49097 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.6
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5