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

• ChemBase编号: 436267
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N(C1CCOC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1cccc2c1cccc2)C1COCC1
• InChI: InChI=1S/C19H20N4O2/c1-22(16-9-10-25-13-16)19(24)18-12-23(21-20-18)11-15-7-4-6-14-5-2-3-8-17(14)15/h2-8,12,16H,9-11,13H2,1H3
• InChIKey: KAHRYIJBJKXNIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(naphthalen-1-ylmethyl)-N-(oxolan-3-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-(naphthalen-1-ylmethyl)-N-(oxolan-3-yl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-(1-naphthylmethyl)-N-(tetrahydro-3-furanyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.319249
• LogD (pH = 7.4): 2.319249
• Log P: 2.319249
• 摩尔折射率: 106.4911 cm^3
• 极化性: 37.12575 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.73
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4