3-methyl-5-(1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,2-oxazole

• ChemBase编号: 592961
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: c1(onc(c1)C)C1N(Cc2nc(oc2)C(C)C)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1coc(n1)C(C)C
• InChI: InChI=1S/C15H21N3O2/c1-10(2)15-16-12(9-19-15)8-18-6-4-5-13(18)14-7-11(3)17-20-14/h7,9-10,13H,4-6,8H2,1-3H3
• InChIKey: KMXGGQBGCCFXFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,2-oxazole
• IUPAC传统名: 5-{1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl}-3-methyl-1,2-oxazole
• 别名: 5-{1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl}-3-methylisoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.84945583
• LogD (pH = 7.4): 1.856412
• Log P: 1.910547
• 摩尔折射率: 76.1648 cm^3
• 极化性: 29.10725 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 0.78
• LOG S: -0.87
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 4