1-(2-{1-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 714634
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: n1c(cc(o1)CCC(=O)N1CCC(CCN2C(=O)CCC2)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)CCN1CCCC1=O)CCc1onc(c1)O
• InChI: InChI=1S/C17H25N3O4/c21-15-12-14(24-18-15)3-4-17(23)20-10-6-13(7-11-20)5-9-19-8-1-2-16(19)22/h12-13H,1-11H2,(H,18,21)
• InChIKey: QLYGXSNLZGOTPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{1-[3-(3-hydroxy-5-isoxazolyl)propanoyl]-4-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29814917
• LogD (pH = 7.4): -0.9123726
• Log P: 0.42342266
• 摩尔折射率: 89.4637 cm^3
• 极化性: 33.737534 Å^3
• 极化表面积: 86.88 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: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.19
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6