5-(2,4-difluorophenoxymethyl)-3-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]-1,2-oxazole

• ChemBase编号: 740449
• 分子式: C19H22F2N2O3
• 平均质量: 364.3863864
• 单一同位素质量: 364.15984901
• SMILES: c1(C(=O)N2CC(CC2)CC(C)C)noc(c1)COc1c(cc(cc1)F)F
• Canonical SMILES: CC(CC1CCN(C1)C(=O)c1noc(c1)COc1ccc(cc1F)F)C
• InChI: InChI=1S/C19H22F2N2O3/c1-12(2)7-13-5-6-23(10-13)19(24)17-9-15(26-22-17)11-25-18-4-3-14(20)8-16(18)21/h3-4,8-9,12-13H,5-7,10-11H2,1-2H3
• InChIKey: CMJKZUPHVONFPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-3-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]-1,2-oxazole
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-3-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]-1,2-oxazole
• 别名: 5-[(2,4-difluorophenoxy)methyl]-3-[(3-isobutylpyrrolidin-1-yl)carbonyl]isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7407675
• LogD (pH = 7.4): 3.7407675
• Log P: 3.7407675
• 摩尔折射率: 93.1491 cm^3
• 极化性: 34.726654 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.88
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6