2-(3-methoxypropyl)-1-{[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl}piperidine

• ChemBase编号: 346649
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(c1oc(c2onc(c2)C)cc1)N1C(CCCOC)CCCC1
• Canonical SMILES: COCCCC1CCCCN1S(=O)(=O)c1ccc(o1)c1onc(c1)C
• InChI: InChI=1S/C17H24N2O5S/c1-13-12-16(24-18-13)15-8-9-17(23-15)25(20,21)19-10-4-3-6-14(19)7-5-11-22-2/h8-9,12,14H,3-7,10-11H2,1-2H3
• InChIKey: FOXOCKMJFWKFSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-1-{[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl}piperidine
• IUPAC传统名: 2-(3-methoxypropyl)-1-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-ylsulfonyl]piperidine
• 别名: 2-(3-methoxypropyl)-1-{[5-(3-methyl-5-isoxazolyl)-2-furyl]sulfonyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6797851
• LogD (pH = 7.4): 1.6797885
• Log P: 1.6797885
• 摩尔折射率: 93.0664 cm^3
• 极化性: 37.7769 Å^3
• 极化表面积: 85.78 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: 6
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.54
• 极化表面积: 85.78 Å^2
• 可自由旋转的化学键: 6