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

• ChemBase编号: 397764
• 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)O)OC)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: COc1cc(ccc1O)CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C23H26FN5O3/c1-32-20-12-17(5-6-19(20)30)15-28-8-7-21-26-27-22(29(21)10-9-28)14-25-23(31)13-16-3-2-4-18(24)11-16/h2-6,11-12,30H,7-10,13-15H2,1H3,(H,25,31)
• InChIKey: IQFOUBUATVIQND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.932377
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.905046
• LogD (pH = 7.4): 0.84216684
• Log P: 1.456111
• 摩尔折射率: 119.965 cm^3
• 极化性: 44.847977 Å^3
• 极化表面积: 92.51 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: 2
• Log P: 0.49
• LOG S: -3.89
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6