5-{[3-(3-cyclohexylpyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}-2-methylpyridine

• ChemBase编号: 590979
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2CC(CC2)C2CCCCC2)noc(c1)COc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N1CCC(C1)C1CCCCC1
• InChI: InChI=1S/C21H27N3O3/c1-15-7-8-18(12-22-15)26-14-19-11-20(23-27-19)21(25)24-10-9-17(13-24)16-5-3-2-4-6-16/h7-8,11-12,16-17H,2-6,9-10,13-14H2,1H3
• InChIKey: PCGMSVNRIVLXJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3-cyclohexylpyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}-2-methylpyridine
• IUPAC传统名: 5-{[3-(3-cyclohexylpyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}-2-methylpyridine
• 别名: 5-({3-[(3-cyclohexyl-1-pyrrolidinyl)carbonyl]-5-isoxazolyl}methoxy)-2-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5857606
• LogD (pH = 7.4): 2.791036
• Log P: 2.794473
• 摩尔折射率: 102.5507 cm^3
• 极化性: 39.10562 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.48
• LOG S: -5.47
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5