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

• ChemBase编号: 518974
• 分子式: C24H26F3N5O3
• 平均质量: 489.4901496
• 单一同位素质量: 489.19877438
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(OC(F)(F)F)cc1)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)OC(F)(F)F)C)COc1ccccc1
• InChI: InChI=1S/C24H26F3N5O3/c1-17(28-22(33)16-34-19-5-3-2-4-6-19)23-30-29-21-11-12-31(13-14-32(21)23)15-18-7-9-20(10-8-18)35-24(25,26)27/h2-10,17H,11-16H2,1H3,(H,28,33)
• InChIKey: KWMNHVGJHJRNFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.374018
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0341456
• LogD (pH = 7.4): 2.7927618
• Log P: 3.4570851
• 摩尔折射率: 120.1089 cm^3
• 极化性: 46.33934 Å^3
• 极化表面积: 81.51 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: 1
• Log P: 2.49
• LOG S: -4.66
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8