methyl 4-(5-{[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 471076
• 分子式: C20H24N4O5
• 平均质量: 400.42836
• 单一同位素质量: 400.17466989
• SMILES: n1c(noc1CN1CCN(C(=O)C2OCCC2)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C20H24N4O5/c1-27-20(26)15-6-4-14(5-7-15)18-21-17(29-22-18)13-23-8-10-24(11-9-23)19(25)16-3-2-12-28-16/h4-7,16H,2-3,8-13H2,1H3
• InChIKey: FDROUPLKBYZVQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

理论计算性质

JChem

• Acid pKa: 19.92949
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5618551
• LogD (pH = 7.4): 1.760228
• Log P: 1.7634462
• 摩尔折射率: 116.0412 cm^3
• 极化性: 40.581425 Å^3
• 极化表面积: 98.0 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: 2.24
• LOG S: -4.03
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 6