1-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 354512
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCCOc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCCOc1ccccc1
• InChI: InChI=1S/C16H20N4O3/c21-16(17-8-10-23-13-5-2-1-3-6-13)15-12-20(19-18-15)11-14-7-4-9-22-14/h1-3,5-6,12,14H,4,7-11H2,(H,17,21)
• InChIKey: DMUIPCVUEZZFAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(2-phenoxyethyl)-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.69774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.543035
• LogD (pH = 7.4): 1.543016
• Log P: 1.5430354
• 摩尔折射率: 95.7284 cm^3
• 极化性: 32.194412 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.12
• LOG S: -3.9
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7