N-({7-[(5-ethylfuran-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

• ChemBase编号: 398658
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n12c(nnc1CCN(Cc1oc(cc1)CC)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: CCc1ccc(o1)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-2-17-8-9-18(28-17)15-25-11-10-19-23-24-20(26(19)13-12-25)14-22-21(27)16-6-4-3-5-7-16/h3-9H,2,10-15H2,1H3,(H,22,27)
• InChIKey: NVOSDACQELMFGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(5-ethylfuran-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• IUPAC传统名: N-({7-[(5-ethylfuran-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• 别名: N-({7-[(5-ethyl-2-furyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.840666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6617849
• LogD (pH = 7.4): 1.0595559
• Log P: 1.5768106
• 摩尔折射率: 109.3177 cm^3
• 极化性: 40.446934 Å^3
• 极化表面积: 76.19 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: 1.48
• LOG S: -4.4
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5