N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 840670
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCCc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CCNC(=O)c1nnn(c1)CC1CCCO1
• InChI: InChI=1S/C17H22N4O4/c1-24-16-5-4-12(9-15(16)22)6-7-18-17(23)14-11-21(20-19-14)10-13-3-2-8-25-13/h4-5,9,11,13,22H,2-3,6-8,10H2,1H3,(H,18,23)
• InChIKey: HFFVRAPHRQTPLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.894207
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.450866
• LogD (pH = 7.4): 1.4495052
• Log P: 1.4508835
• 摩尔折射率: 102.9879 cm^3
• 极化性: 34.668774 Å^3
• 极化表面积: 98.5 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: 2
• Log P: -0.76
• LOG S: -2.39
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 7