3-(3-hydroxy-1,2-oxazol-5-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propan-1-one

• ChemBase编号: 635439
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)CCc2cc(no2)O)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)CCc1onc(c1)O
• InChI: InChI=1S/C17H17N5O4/c23-14-10-11(25-20-14)6-7-15(24)22-9-3-5-13(22)17-19-16(21-26-17)12-4-1-2-8-18-12/h1-2,4,8,10,13H,3,5-7,9H2,(H,20,23)
• InChIKey: PGHRAJYOQABMIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propan-1-one
• 别名: 5-(3-oxo-3-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}propyl)-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9036782
• LogD (pH = 7.4): 0.6431937
• Log P: 2.029727
• 摩尔折射率: 102.0743 cm^3
• 极化性: 34.48449 Å^3
• 极化表面积: 118.38 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: 8
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.23
• 极化表面积: 118.38 Å^2
• 可自由旋转的化学键: 5