N-(but-2-yn-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-(furan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 376289
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)N(Cc1occc1)CC#CC
• Canonical SMILES: CC#CCN(C(=O)c1nnn(c1)CC1COc2c(O1)cccc2)Cc1ccco1
• InChI: InChI=1S/C21H20N4O4/c1-2-3-10-24(12-16-7-6-11-27-16)21(26)18-14-25(23-22-18)13-17-15-28-19-8-4-5-9-20(19)29-17/h4-9,11,14,17H,10,12-13,15H2,1H3
• InChIKey: UVLZKNRKIOAZGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(but-2-yn-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-(furan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(but-2-yn-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-(furan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-2-butyn-1-yl-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-(2-furylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.927926
• LogD (pH = 7.4): 2.927926
• Log P: 2.927926
• 摩尔折射率: 116.6193 cm^3
• 极化性: 39.393185 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.22
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 7