5-methoxy-2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-4H-pyran-4-one

• ChemBase编号: 663701
• 分子式: C17H21N3O6
• 平均质量: 363.36514
• 单一同位素质量: 363.14303541
• SMILES: n1c(onc1CCOC)C1CN(C(=O)c2cc(=O)c(co2)OC)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)C(=O)c1occ(c(=O)c1)OC
• InChI: InChI=1S/C17H21N3O6/c1-23-7-5-15-18-16(26-19-15)11-4-3-6-20(9-11)17(22)13-8-12(21)14(24-2)10-25-13/h8,10-11H,3-7,9H2,1-2H3
• InChIKey: DKNNLBREAGRBBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}pyran-4-one
• 别名: 5-methoxy-2-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}carbonyl)-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.59803075
• LogD (pH = 7.4): 0.598031
• Log P: 0.598031
• 摩尔折射率: 94.0512 cm^3
• 极化性: 34.57122 Å^3
• 极化表面积: 103.99 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: 8
• 质子供体: 0
• Log P: -1.12
• LOG S: -2.2
• 极化表面积: 107.9 Å^2
• 可自由旋转的化学键: 6