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

• ChemBase编号: 355429
• 分子式: C22H23F2N5O2
• 平均质量: 427.4471264
• 单一同位素质量: 427.18198144
• SMILES: n12c(nnc1CCN(Cc1cc(cc(c1)F)F)CC2)CNC(=O)COc1ccccc1
• Canonical SMILES: O=C(COc1ccccc1)NCc1nnc2n1CCN(CC2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C22H23F2N5O2/c23-17-10-16(11-18(24)12-17)14-28-7-6-20-26-27-21(29(20)9-8-28)13-25-22(30)15-31-19-4-2-1-3-5-19/h1-5,10-12H,6-9,13-15H2,(H,25,30)
• InChIKey: WNABBSKKGWBREQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.361794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5795699
• LogD (pH = 7.4): 1.1613994
• Log P: 1.7426133
• 摩尔折射率: 112.9775 cm^3
• 极化性: 42.100643 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: 1.44
• LOG S: -3.69
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7