N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 475906
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C18H22N4O3/c23-17(16-13-22(21-20-16)15-4-2-1-3-5-15)19-14-6-9-25-18(12-14)7-10-24-11-8-18/h1-5,13-14H,6-12H2,(H,19,23)
• InChIKey: DZAQRGSPNIQGOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.748739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9844958
• LogD (pH = 7.4): 0.98447883
• Log P: 0.98449606
• 摩尔折射率: 93.2204 cm^3
• 极化性: 35.8894 Å^3
• 极化表面积: 78.27 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: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -3.44
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 3