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)-2-(3-fluorophenyl)acetamide

• ChemBase编号: 341485
• 分子式: C22H26FN5O2
• 平均质量: 411.4725432
• 单一同位素质量: 411.20705332
• SMILES: n12c(nnc1CCN(Cc1oc(cc1)CC)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: CCc1ccc(o1)CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C22H26FN5O2/c1-2-18-6-7-19(30-18)15-27-9-8-20-25-26-21(28(20)11-10-27)14-24-22(29)13-16-4-3-5-17(23)12-16/h3-7,12H,2,8-11,13-15H2,1H3,(H,24,29)
• InChIKey: NNGRDGCQAXTWPN-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)-2-(3-fluorophenyl)acetamide
• 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)-2-(3-fluorophenyl)acetamide
• 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)-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.310003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5389259
• LogD (pH = 7.4): 1.1824101
• Log P: 1.699678
• 摩尔折射率: 113.5855 cm^3
• 极化性: 42.190884 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -4.46
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6