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

• ChemBase编号: 523244
• 分子式: C21H23N3O3S
• 平均质量: 397.49062
• 单一同位素质量: 397.14601261
• SMILES: S(=O)(=O)(N1Cc2c(noc2CC1)C(c1ccccc1)c1ccccc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C21H23N3O3S/c1-23(2)28(25,26)24-14-13-19-18(15-24)21(22-27-19)20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,20H,13-15H2,1-2H3
• InChIKey: GQGNJVWBLQXUKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diphenylmethyl)-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-sulfonamide
• IUPAC传统名: 3-(diphenylmethyl)-N,N-dimethyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-sulfonamide
• 别名: 3-(diphenylmethyl)-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): 2.3661056
• LogD (pH = 7.4): 2.3661072
• Log P: 2.3661072
• 摩尔折射率: 109.7634 cm^3
• 极化性: 42.5636 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: 6
• 质子供体: 0
• Log P: 2.17
• LOG S: -5.29
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3