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

• ChemBase编号: 494733
• 分子式: C24H24N4O4
• 平均质量: 432.47176
• 单一同位素质量: 432.17975527
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)c1nnn(c1)Cc1cccc2c1cccc2)O
• InChI: InChI=1S/C24H24N4O4/c1-31-20-9-5-10-21(12-20)32-16-19(29)13-25-24(30)23-15-28(27-26-23)14-18-8-4-7-17-6-2-3-11-22(17)18/h2-12,15,19,29H,13-14,16H2,1H3,(H,25,30)
• InChIKey: FMMZXEYHFROHIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.68658
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0503895
• LogD (pH = 7.4): 3.05037
• Log P: 3.05039
• 摩尔折射率: 130.9622 cm^3
• 极化性: 46.888046 Å^3
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.92
• LOG S: -5.18
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 8