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

• ChemBase编号: 329186
• 分子式: C23H26FN5O3
• 平均质量: 439.4826432
• 单一同位素质量: 439.20196794
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)F)OC)CC2)CNC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1cc(ccc1F)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccc1OC
• InChI: InChI=1S/C23H26FN5O3/c1-31-19-6-4-3-5-17(19)23(30)25-14-22-27-26-21-9-10-28(11-12-29(21)22)15-16-7-8-18(24)20(13-16)32-2/h3-8,13H,9-12,14-15H2,1-2H3,(H,25,30)
• InChIKey: YDQNURKNHIKTIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993461
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.70521015
• LogD (pH = 7.4): 1.0367671
• Log P: 1.6218396
• 摩尔折射率: 120.3959 cm^3
• 极化性: 44.70928 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: 1.41
• LOG S: -4.26
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5