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

• ChemBase编号: 658312
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: S(=O)(=O)(N1Cc2c(noc2CC1)c1ccccc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCc2c(C1)c(no2)c1ccccc1)C
• InChI: InChI=1S/C14H17N3O3S/c1-16(2)21(18,19)17-9-8-13-12(10-17)14(15-20-13)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
• InChIKey: HBBPZUXUGQRWNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-sulfonamide
• IUPAC传统名: N,N-dimethyl-3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-sulfonamide
• 别名: N,N-dimethyl-3-phenyl-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): 0.75668114
• LogD (pH = 7.4): 0.7566827
• Log P: 0.7566827
• 摩尔折射率: 80.5447 cm^3
• 极化性: 32.575195 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: 0.99
• LOG S: -3.38
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 1