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

• ChemBase编号: 424890
• 分子式: C24H28FN5O3
• 平均质量: 453.5092232
• 单一同位素质量: 453.217618
• SMILES: n12c(nnc1CCN(Cc1cc(OCCO)ccc1)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C24H28FN5O3/c25-20-5-1-3-18(13-20)15-24(32)26-16-23-28-27-22-7-8-29(9-10-30(22)23)17-19-4-2-6-21(14-19)33-12-11-31/h1-6,13-14,31H,7-12,15-17H2,(H,26,32)
• InChIKey: DZXPHMCYSGUREV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-[(7-{[3-(2-hydroxyethoxy)phenyl]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-{[3-(2-hydroxyethoxy)phenyl]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-[3-(2-hydroxyethoxy)benzyl]-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: 12.591772
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3647176
• LogD (pH = 7.4): 0.39550036
• Log P: 1.0695744
• 摩尔折射率: 124.2764 cm^3
• 极化性: 46.695683 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.36
• LOG S: -4.01
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 9