2-{1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl}pyridine

• ChemBase编号: 572019
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCCC1c1ccccn1)C
• InChI: InChI=1S/C17H21N3O2/c1-12(2)10-13-11-15(19-22-13)17(21)20-9-5-7-16(20)14-6-3-4-8-18-14/h3-4,6,8,11-12,16H,5,7,9-10H2,1-2H3
• InChIKey: SYLRVVAXUZYACL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl}pyridine
• IUPAC传统名: 2-{1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl}pyridine
• 别名: 2-{1-[(5-isobutylisoxazol-3-yl)carbonyl]pyrrolidin-2-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6670702
• LogD (pH = 7.4): 2.681149
• Log P: 2.6813319
• 摩尔折射率: 84.0429 cm^3
• 极化性: 31.781918 Å^3
• 极化表面积: 59.23 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: 2.15
• LOG S: -1.92
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4