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

• ChemBase编号: 819613
• 分子式: C19H17F2N3O3
• 平均质量: 373.3533864
• 单一同位素质量: 373.12379786
• SMILES: c1(C(=O)N2Cc3c(noc3CC2)c2cc(c(cc2)F)F)c(ocn1)C(C)C
• Canonical SMILES: O=C(c1ncoc1C(C)C)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H17F2N3O3/c1-10(2)18-17(22-9-26-18)19(25)24-6-5-15-12(8-24)16(23-27-15)11-3-4-13(20)14(21)7-11/h3-4,7,9-10H,5-6,8H2,1-2H3
• InChIKey: UJFRWVUNASEOET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-(propan-2-yl)-1,3-oxazole
• IUPAC传统名: 4-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-isopropyl-1,3-oxazole
• 别名: 3-(3,4-difluorophenyl)-5-[(5-isopropyl-1,3-oxazol-4-yl)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): 2.8247225
• LogD (pH = 7.4): 2.8247228
• Log P: 2.8247228
• 摩尔折射率: 93.9616 cm^3
• 极化性: 35.358585 Å^3
• 极化表面积: 72.37 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: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.68
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 3