2-(3-fluorophenyl)-N-({7-[(2-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: 573896
• 分子式: C23H26FN5O3
• 平均质量: 439.4826432
• 单一同位素质量: 439.20196794
• SMILES: n12c(nnc1CCN(Cc1c(c(OC)ccc1)O)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: COc1cccc(c1O)CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C23H26FN5O3/c1-32-19-7-3-5-17(23(19)31)15-28-9-8-20-26-27-21(29(20)11-10-28)14-25-22(30)13-16-4-2-6-18(24)12-16/h2-7,12,31H,8-11,13-15H2,1H3,(H,25,30)
• InChIKey: GTEYAWLPQDRRQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-({7-[(2-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-[(2-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-(2-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: 9.335396
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.348854
• LogD (pH = 7.4): 0.39986205
• Log P: 1.1047777
• 摩尔折射率: 119.965 cm^3
• 极化性: 44.848206 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: 0.44
• LOG S: -3.55
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6