N-(1-{7-[(3-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: 513821
• 分子式: C23H26FN5O2
• 平均质量: 423.4832432
• 单一同位素质量: 423.20705332
• SMILES: n12c(nnc1CCN(Cc1cc(F)ccc1)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1cccc(c1)F)C)COc1ccccc1
• InChI: InChI=1S/C23H26FN5O2/c1-17(25-22(30)16-31-20-8-3-2-4-9-20)23-27-26-21-10-11-28(12-13-29(21)23)15-18-6-5-7-19(24)14-18/h2-9,14,17H,10-13,15-16H2,1H3,(H,25,30)
• InChIKey: GRPNJVCIBWRNRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(3-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-(1-{7-[(3-fluorophenyl)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-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: 12.320994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22283898
• LogD (pH = 7.4): 1.5309595
• Log P: 2.1686757
• 摩尔折射率: 117.255 cm^3
• 极化性: 44.217743 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: 1.61
• LOG S: -4.07
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7