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

• ChemBase编号: 389608
• 分子式: C23H26FN5O2
• 平均质量: 423.4832432
• 单一同位素质量: 423.20705332
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(Cc1c(F)cccc1)CC2
• Canonical SMILES: O=C(COc1ccccc1)NCCc1nnc2n1CCN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C23H26FN5O2/c24-20-9-5-4-6-18(20)16-28-13-11-22-27-26-21(29(22)15-14-28)10-12-25-23(30)17-31-19-7-2-1-3-8-19/h1-9H,10-17H2,(H,25,30)
• InChIKey: RTYXCAHMXDVRGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2-fluorophenyl)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-(2-{7-[(2-fluorophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-phenoxyacetamide
• 别名: N-{2-[7-(2-fluorobenzyl)-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: 14.763636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53861016
• LogD (pH = 7.4): 1.2125971
• Log P: 1.8369241
• 摩尔折射率: 117.4605 cm^3
• 极化性: 44.218727 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: 1.13
• LOG S: -3.73
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8