N-{1-oxaspiro[4.5]decan-3-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 617226
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1c(noc1CCC(=O)NC1CC2(OC1)CCCCC2)c1ccccc1
• Canonical SMILES: O=C(NC1COC2(C1)CCCCC2)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H25N3O3/c24-17(21-16-13-20(25-14-16)11-5-2-6-12-20)9-10-18-22-19(23-26-18)15-7-3-1-4-8-15/h1,3-4,7-8,16H,2,5-6,9-14H2,(H,21,24)
• InChIKey: IXATYXSIYZJQOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxaspiro[4.5]decan-3-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-{1-oxaspiro[4.5]decan-3-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-1-oxaspiro[4.5]dec-3-yl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.236234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.938722
• LogD (pH = 7.4): 2.938722
• Log P: 2.938722
• 摩尔折射率: 108.652 cm^3
• 极化性: 38.26076 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.5
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5