1-(3-{[3-(3-hydroxypiperidine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)ethan-1-one

• ChemBase编号: 671722
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: c1(C(=O)N2CC(O)CCC2)noc(c1)COc1cc(C(=O)C)ccc1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1noc(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C18H20N2O5/c1-12(21)13-4-2-6-15(8-13)24-11-16-9-17(19-25-16)18(23)20-7-3-5-14(22)10-20/h2,4,6,8-9,14,22H,3,5,7,10-11H2,1H3
• InChIKey: ILPIAHCPQHSOPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(3-hydroxypiperidine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(3-hydroxypiperidine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)ethanone
• 别名: 1-[3-({3-[(3-hydroxy-1-piperidinyl)carbonyl]-5-isoxazolyl}methoxy)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.832399
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.841547
• LogD (pH = 7.4): 0.84154695
• Log P: 0.841547
• 摩尔折射率: 90.8594 cm^3
• 极化性: 34.17462 Å^3
• 极化表面积: 92.87 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: 6
• 质子供体: 1
• Log P: 0.66
• LOG S: -3.51
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 5