N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[(2-fluorophenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 368554
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1F)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C20H19FN4O2/c1-24(12-16-10-14-6-3-5-9-19(14)27-16)20(26)18-13-25(23-22-18)11-15-7-2-4-8-17(15)21/h2-9,13,16H,10-12H2,1H3
• InChIKey: MNYAPZUTVONWPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[(2-fluorophenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[(2-fluorophenyl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(2-fluorobenzyl)-N-methyl-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): 3.3149529
• LogD (pH = 7.4): 3.314953
• Log P: 3.314953
• 摩尔折射率: 110.1792 cm^3
• 极化性: 37.056686 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.8
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5