N-[(2-methoxynaphthalen-1-yl)methyl]-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 515170
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCc1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1CNC(=O)c1nnn(c1)CC1CCCO1)cccc2
• InChI: InChI=1S/C20H22N4O3/c1-26-19-9-8-14-5-2-3-7-16(14)17(19)11-21-20(25)18-13-24(23-22-18)12-15-6-4-10-27-15/h2-3,5,7-9,13,15H,4,6,10-12H2,1H3,(H,21,25)
• InChIKey: MUZQJDTZXUAWOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxynaphthalen-1-yl)methyl]-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(2-methoxynaphthalen-1-yl)methyl]-1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(2-methoxy-1-naphthyl)methyl]-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.157344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4552643
• LogD (pH = 7.4): 2.4552636
• Log P: 2.4552643
• 摩尔折射率: 112.7022 cm^3
• 极化性: 39.642612 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.18
• LOG S: -4.74
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5