3-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-propyl-1,2-oxazole

• ChemBase编号: 705402
• 分子式: C19H17F2N3O3
• 平均质量: 373.3533864
• 单一同位素质量: 373.12379786
• SMILES: c12c(noc2CCN(C(=O)c2noc(c2)CCC)C1)c1cc(c(cc1)F)F
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H17F2N3O3/c1-2-3-12-9-16(22-26-12)19(25)24-7-6-17-13(10-24)18(23-27-17)11-4-5-14(20)15(21)8-11/h4-5,8-9H,2-3,6-7,10H2,1H3
• InChIKey: ZZXKBDOKOHRWRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-propyl-1,2-oxazole
• IUPAC传统名: 3-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-propyl-1,2-oxazole
• 别名: 3-(3,4-difluorophenyl)-5-[(5-propyl-3-isoxazolyl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3269722
• LogD (pH = 7.4): 3.3269725
• Log P: 3.3269725
• 摩尔折射率: 94.8236 cm^3
• 极化性: 35.36192 Å^3
• 极化表面积: 72.37 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: 3.0
• LOG S: -5.24
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 2