N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 579688
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)c1nnn(c1)CCCc1ccccc1)O
• InChI: InChI=1S/C22H26N4O4/c1-29-19-10-5-11-20(13-19)30-16-18(27)14-23-22(28)21-15-26(25-24-21)12-6-9-17-7-3-2-4-8-17/h2-5,7-8,10-11,13,15,18,27H,6,9,12,14,16H2,1H3,(H,23,28)
• InChIKey: SBNWPIKPLJLLSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.69606
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7941427
• LogD (pH = 7.4): 2.7941236
• Log P: 2.7941432
• 摩尔折射率: 123.868 cm^3
• 极化性: 43.020935 Å^3
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.46
• LOG S: -5.29
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 10