2-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl}pyridine

• ChemBase编号: 660612
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1C(c2ncccc2)CCC1
• Canonical SMILES: Cc1onc(c1S(=O)(=O)N1CCCC1c1ccccn1)C
• InChI: InChI=1S/C14H17N3O3S/c1-10-14(11(2)20-16-10)21(18,19)17-9-5-7-13(17)12-6-3-4-8-15-12/h3-4,6,8,13H,5,7,9H2,1-2H3
• InChIKey: VMUVRVIVOPQYQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl}pyridine
• IUPAC传统名: 2-[1-(dimethyl-1,2-oxazol-4-ylsulfonyl)pyrrolidin-2-yl]pyridine
• 别名: 2-{1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-2-pyrrolidinyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9146572
• LogD (pH = 7.4): 0.9279595
• Log P: 0.92813194
• 摩尔折射率: 78.4123 cm^3
• 极化性: 30.515894 Å^3
• 极化表面积: 76.3 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: 5
• 质子供体: 0
• Log P: 0.71
• LOG S: -0.75
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 2