3-(3,4-difluorophenyl)-N,N-diethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-sulfonamide

• ChemBase编号: 608213
• 分子式: C16H19F2N3O3S
• 平均质量: 371.4021664
• 单一同位素质量: 371.11151892
• SMILES: S(=O)(=O)(N1Cc2c(noc2CC1)c1cc(c(cc1)F)F)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)CC
• InChI: InChI=1S/C16H19F2N3O3S/c1-3-20(4-2)25(22,23)21-8-7-15-12(10-21)16(19-24-15)11-5-6-13(17)14(18)9-11/h5-6,9H,3-4,7-8,10H2,1-2H3
• InChIKey: VQXRBIOJEWKWTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7557014
• LogD (pH = 7.4): 1.7557025
• Log P: 1.7557025
• 摩尔折射率: 90.4747 cm^3
• 极化性: 35.678226 Å^3
• 极化表面积: 66.65 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: 0.84
• LOG S: -2.62
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3