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

• ChemBase编号: 406605
• 分子式: C23H24F3N5O2
• 平均质量: 459.4641696
• 单一同位素质量: 459.18820969
• SMILES: n12c(nnc1CCN(Cc1c(C(F)(F)F)cccc1)CC2)CNC(=O)COc1ccccc1
• Canonical SMILES: O=C(NCc1nnc2n1CCN(CC2)Cc1ccccc1C(F)(F)F)COc1ccccc1
• InChI: InChI=1S/C23H24F3N5O2/c24-23(25,26)19-9-5-4-6-17(19)15-30-11-10-20-28-29-21(31(20)13-12-30)14-27-22(32)16-33-18-7-2-1-3-8-18/h1-9H,10-16H2,(H,27,32)
• InChIKey: BFOLLUUHLHGUBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-[(7-{[2-(trifluoromethyl)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-phenoxy-N-[(7-{[2-(trifluoromethyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]acetamide
• 别名: 2-phenoxy-N-({7-[2-(trifluoromethyl)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: 12.465273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.047152825
• LogD (pH = 7.4): 1.7806505
• Log P: 2.335058
• 摩尔折射率: 118.5184 cm^3
• 极化性: 43.76742 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.97
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7