N-{1-oxaspiro[4.5]decan-3-yl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 820357
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NC1CC2(OC1)CCCCC2
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NC1COC2(C1)CCCCC2
• InChI: InChI=1S/C18H22N4O2/c23-17(16-12-22(21-20-16)15-7-3-1-4-8-15)19-14-11-18(24-13-14)9-5-2-6-10-18/h1,3-4,7-8,12,14H,2,5-6,9-11,13H2,(H,19,23)
• InChIKey: VFRBZIVIIRACFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxaspiro[4.5]decan-3-yl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{1-oxaspiro[4.5]decan-3-yl}-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-1-oxaspiro[4.5]dec-3-yl-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.721746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7626204
• LogD (pH = 7.4): 2.7626023
• Log P: 2.7626207
• 摩尔折射率: 90.8937 cm^3
• 极化性: 35.181 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.54
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3