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

• ChemBase编号: 744027
• 分子式: C22H22N2O3S
• 平均质量: 394.48668
• 单一同位素质量: 394.13511357
• SMILES: S(=O)(=O)(N1Cc2c(noc2CC1)C(c1ccccc1)c1ccccc1)C1CC1
• Canonical SMILES: O=S(=O)(N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1)C1CC1
• InChI: InChI=1S/C22H22N2O3S/c25-28(26,18-11-12-18)24-14-13-20-19(15-24)22(23-27-20)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18,21H,11-15H2
• InChIKey: VCJXSMDDMBKMML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclopropanesulfonyl)-3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-(cyclopropanesulfonyl)-3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(cyclopropylsulfonyl)-3-(diphenylmethyl)-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): 3.1447523
• LogD (pH = 7.4): 3.1447525
• Log P: 3.1447525
• 摩尔折射率: 108.6541 cm^3
• 极化性: 42.1496 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -5.08
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4