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

• ChemBase编号: 464925
• 分子式: C27H26FN5O2
• 平均质量: 471.5260432
• 单一同位素质量: 471.20705332
• SMILES: n12c(nnc1CCN(Cc1cc(Oc3ccccc3)ccc1)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C27H26FN5O2/c28-22-8-5-7-21(17-22)27(34)29-18-26-31-30-25-12-13-32(14-15-33(25)26)19-20-6-4-11-24(16-20)35-23-9-2-1-3-10-23/h1-11,16-17H,12-15,18-19H2,(H,29,34)
• InChIKey: XRSUQHGYFDTZLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.168791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0120542
• LogD (pH = 7.4): 2.771043
• Log P: 3.4374695
• 摩尔折射率: 133.7103 cm^3
• 极化性: 49.95113 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: 3.72
• LOG S: -6.04
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7