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

• ChemBase编号: 693496
• 分子式: C20H20N2O3S
• 平均质量: 368.4494
• 单一同位素质量: 368.11946351
• SMILES: c12c(noc2CCN(S(=O)(=O)C)C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CS(=O)(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H20N2O3S/c1-26(23,24)22-13-12-18-17(14-22)20(21-25-18)19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,19H,12-14H2,1H3
• InChIKey: BOJKDMVECUEGTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diphenylmethyl)-5-methanesulfonyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(diphenylmethyl)-5-methanesulfonyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(diphenylmethyl)-5-(methylsulfonyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3748093
• LogD (pH = 7.4): 2.3748095
• Log P: 2.3748095
• 摩尔折射率: 101.1953 cm^3
• 极化性: 39.195847 Å^3
• 极化表面积: 63.41 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: 3.16
• LOG S: -4.58
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3