3-(2-butylpyrrolidine-1-carbonyl)-5-(2,4-difluorophenoxymethyl)-1,2-oxazole

• ChemBase编号: 669332
• 分子式: C19H22F2N2O3
• 平均质量: 364.3863864
• 单一同位素质量: 364.15984901
• SMILES: c1(C(=O)N2C(CCC2)CCCC)noc(c1)COc1c(cc(cc1)F)F
• Canonical SMILES: CCCCC1CCCN1C(=O)c1noc(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C19H22F2N2O3/c1-2-3-5-14-6-4-9-23(14)19(24)17-11-15(26-22-17)12-25-18-8-7-13(20)10-16(18)21/h7-8,10-11,14H,2-6,9,12H2,1H3
• InChIKey: HPFTUABXWYETAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.027873
• LogD (pH = 7.4): 4.027873
• Log P: 4.027873
• 摩尔折射率: 93.0717 cm^3
• 极化性: 34.72665 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.04
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7