1-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methyl-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 688654
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: c12c(noc2CCN(C(=O)C(Cn2ncnc2)C)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)C(Cn1cncn1)C
• InChI: InChI=1S/C18H18FN5O2/c1-12(8-24-11-20-10-21-24)18(25)23-6-5-16-15(9-23)17(22-26-16)13-3-2-4-14(19)7-13/h2-4,7,10-12H,5-6,8-9H2,1H3
• InChIKey: WOMZMRNDOWEXBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methyl-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 3-(3-fluorophenyl)-5-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6087204
• LogD (pH = 7.4): 1.6089593
• Log P: 1.6089624
• 摩尔折射率: 105.4423 cm^3
• 极化性: 35.84265 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.37
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4