N-{1-oxaspiro[4.4]nonan-3-yl}-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 416239
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NC1CC2(OC1)CCCC2
• Canonical SMILES: O=C(c1ccc2n(c1)cc(n2)c1ccccc1)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C22H23N3O2/c26-21(23-18-12-22(27-15-18)10-4-5-11-22)17-8-9-20-24-19(14-25(20)13-17)16-6-2-1-3-7-16/h1-3,6-9,13-14,18H,4-5,10-12,15H2,(H,23,26)
• InChIKey: ZZDNNWOVXLZYBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxaspiro[4.4]nonan-3-yl}-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-{1-oxaspiro[4.4]nonan-3-yl}-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-1-oxaspiro[4.4]non-3-yl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.3101635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8561757
• LogD (pH = 7.4): 3.04359
• Log P: 3.0466385
• 摩尔折射率: 104.5886 cm^3
• 极化性: 41.045414 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.52
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3