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

• ChemBase编号: 558461
• 分子式: C14H15F2N3O3S
• 平均质量: 343.3490064
• 单一同位素质量: 343.0802188
• SMILES: S(=O)(=O)(N1Cc2c(noc2CC1)c1cc(c(cc1)F)F)N(C)C
• Canonical SMILES: Fc1ccc(cc1F)c1noc2c1CN(CC2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H15F2N3O3S/c1-18(2)23(20,21)19-6-5-13-10(8-19)14(17-22-13)9-3-4-11(15)12(16)7-9/h3-4,7H,5-6,8H2,1-2H3
• InChIKey: WJGJMJPWCLCBEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-sulfonamide
• IUPAC传统名: 3-(3,4-difluorophenyl)-N,N-dimethyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-sulfonamide
• 别名: 3-(3,4-difluorophenyl)-N,N-dimethyl-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): 1.042085
• LogD (pH = 7.4): 1.0420866
• Log P: 1.0420866
• 摩尔折射率: 80.9775 cm^3
• 极化性: 32.03067 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.25
• LOG S: -4.0
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 1