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

• ChemBase编号: 407405
• 分子式: C23H26FN5O3
• 平均质量: 439.4826432
• 单一同位素质量: 439.20196794
• SMILES: n12c(nnc1CCN(Cc1c(OC)cccc1OC)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: COc1cccc(c1CN1CCc2n(CC1)c(nn2)CNC(=O)c1cccc(c1)F)OC
• InChI: InChI=1S/C23H26FN5O3/c1-31-19-7-4-8-20(32-2)18(19)15-28-10-9-21-26-27-22(29(21)12-11-28)14-25-23(30)16-5-3-6-17(24)13-16/h3-8,13H,9-12,14-15H2,1-2H3,(H,25,30)
• InChIKey: FFKMURYNKXWSKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.168791
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.18795499
• LogD (pH = 7.4): 1.3627669
• Log P: 1.6218396
• 摩尔折射率: 120.3959 cm^3
• 极化性: 44.707497 Å^3
• 极化表面积: 81.51 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: 1
• Log P: 1.63
• LOG S: -4.27
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5