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

• ChemBase编号: 616850
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: S(=O)(=O)(N1Cc2c(noc2CC1)c1ccc(cc1)c1ccccc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C20H21N3O3S/c1-22(2)27(24,25)23-13-12-19-18(14-23)20(21-26-19)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3
• InChIKey: MKVBQDHCHJQNLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-sulfonamide
• IUPAC传统名: N,N-dimethyl-3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-sulfonamide
• 别名: 3-(4-biphenylyl)-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): 2.4039066
• LogD (pH = 7.4): 2.403908
• Log P: 2.403908
• 摩尔折射率: 105.6809 cm^3
• 极化性: 43.530025 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.88
• LOG S: -5.32
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2