3-(3,4-difluorophenyl)-N-(furan-2-ylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide

• ChemBase编号: 611663
• 分子式: C18H15F2N3O3
• 平均质量: 359.3268064
• 单一同位素质量: 359.1081478
• SMILES: c12c(noc2CCN(C1)C(=O)NCc1occc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)NCc1ccco1
• InChI: InChI=1S/C18H15F2N3O3/c19-14-4-3-11(8-15(14)20)17-13-10-23(6-5-16(13)26-22-17)18(24)21-9-12-2-1-7-25-12/h1-4,7-8H,5-6,9-10H2,(H,21,24)
• InChIKey: VOMSNZOTYUDNNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-N-(furan-2-ylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide
• IUPAC传统名: 3-(3,4-difluorophenyl)-N-(furan-2-ylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide
• 别名: 3-(3,4-difluorophenyl)-N-(2-furylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.949676
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2306
• LogD (pH = 7.4): 2.2305992
• Log P: 2.2306004
• 摩尔折射率: 89.3853 cm^3
• 极化性: 33.96898 Å^3
• 极化表面积: 71.51 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: 1
• Log P: 2.5
• LOG S: -5.02
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 3