2-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-4-(propan-2-yl)-1,3-thiazole

• ChemBase编号: 835692
• 分子式: C19H19F2N3OS
• 平均质量: 375.4354664
• 单一同位素质量: 375.12168968
• SMILES: c12c(noc1CCN(C2)Cc1nc(cs1)C(C)C)c1cc(c(cc1)F)F
• Canonical SMILES: CC(c1csc(n1)CN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C19H19F2N3OS/c1-11(2)16-10-26-18(22-16)9-24-6-5-17-13(8-24)19(23-25-17)12-3-4-14(20)15(21)7-12/h3-4,7,10-11H,5-6,8-9H2,1-2H3
• InChIKey: WRBGJSPFQHABPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-4-(propan-2-yl)-1,3-thiazole
• IUPAC传统名: 2-{[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-4-isopropyl-1,3-thiazole
• 别名: 3-(3,4-difluorophenyl)-5-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-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): 3.2461243
• LogD (pH = 7.4): 4.1223936
• Log P: 4.1601806
• 摩尔折射率: 97.4781 cm^3
• 极化性: 37.50468 Å^3
• 极化表面积: 42.16 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: 3.91
• LOG S: -4.27
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4