N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamide

• ChemBase编号: 645971
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: c1(nc(on1)CCCC(=O)NC1CC2(OCC1)CCOCC2)c1occc1
• Canonical SMILES: O=C(NC1CCOC2(C1)CCOCC2)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C19H25N3O5/c23-16(20-14-6-10-26-19(13-14)7-11-24-12-8-19)4-1-5-17-21-18(22-27-17)15-3-2-9-25-15/h2-3,9,14H,1,4-8,10-13H2,(H,20,23)
• InChIKey: ZBDVKFGNQKHVQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]butanamide

理论计算性质

JChem

• Acid pKa: 14.948257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.70534086
• LogD (pH = 7.4): 0.705341
• Log P: 0.70534104
• 摩尔折射率: 107.9706 cm^3
• 极化性: 37.753624 Å^3
• 极化表面积: 99.62 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: 7
• 质子供体: 1
• Log P: 0.84
• LOG S: -3.53
• 极化表面积: 99.62 Å^2
• 可自由旋转的化学键: 6