1-{4-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 505250
• 分子式: C19H14F2N2O3S
• 平均质量: 388.3878664
• 单一同位素质量: 388.06931976
• SMILES: c12c(noc2CCN(C(=O)c2cc(sc2)C(=O)C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)c1csc(c1)C(=O)C
• InChI: InChI=1S/C19H14F2N2O3S/c1-10(24)17-7-12(9-27-17)19(25)23-5-4-16-13(8-23)18(22-26-16)11-2-3-14(20)15(21)6-11/h2-3,6-7,9H,4-5,8H2,1H3
• InChIKey: HGWCTXRXIZFCNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(4-{[3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.763343
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.880453
• LogD (pH = 7.4): 2.8804533
• Log P: 2.8804533
• 摩尔折射率: 96.7716 cm^3
• 极化性: 36.34845 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.45
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3