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

• ChemBase编号: 351803
• 分子式: C23H25F2N5O2
• 平均质量: 441.4737064
• 单一同位素质量: 441.19763151
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)F)F)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1ccc(c(c1)F)F)C)COc1ccccc1
• InChI: InChI=1S/C23H25F2N5O2/c1-16(26-22(31)15-32-18-5-3-2-4-6-18)23-28-27-21-9-10-29(11-12-30(21)23)14-17-7-8-19(24)20(25)13-17/h2-8,13,16H,9-12,14-15H2,1H3,(H,26,31)
• InChIKey: WMHPQSNKHSKAFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.222087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.024270078
• LogD (pH = 7.4): 1.7575682
• Log P: 2.3113775
• 摩尔折射率: 117.4714 cm^3
• 极化性: 43.928364 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.68
• LOG S: -4.36
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7