5-[(3-methoxypyrrolidin-1-yl)methyl]-3-phenyl-1,2-oxazole

• ChemBase编号: 505624
• 分子式: C15H18N2O2
• 平均质量: 258.31562
• 单一同位素质量: 258.13682783
• SMILES: n1c(cc(o1)CN1CC(CC1)OC)c1ccccc1
• Canonical SMILES: COC1CCN(C1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C15H18N2O2/c1-18-13-7-8-17(10-13)11-14-9-15(16-19-14)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3
• InChIKey: PBFRBZHVNGRHHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-methoxypyrrolidin-1-yl)methyl]-3-phenyl-1,2-oxazole
• IUPAC传统名: 5-[(3-methoxypyrrolidin-1-yl)methyl]-3-phenyl-1,2-oxazole
• 别名: 5-[(3-methoxypyrrolidin-1-yl)methyl]-3-phenylisoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.46277094
• LogD (pH = 7.4): 1.310753
• Log P: 2.133491
• 摩尔折射率: 74.2945 cm^3
• 极化性: 29.809895 Å^3
• 极化表面积: 38.5 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: 0.78
• LOG S: -0.74
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4