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

• ChemBase编号: 361292
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: n12c(nnc1CCN(Cc1cc3c(cc1)cccc3)CC2)CNC(=O)COc1ccccc1
• Canonical SMILES: O=C(NCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)cccc2)COc1ccccc1
• InChI: InChI=1S/C26H27N5O2/c32-26(19-33-23-8-2-1-3-9-23)27-17-25-29-28-24-12-13-30(14-15-31(24)25)18-20-10-11-21-6-4-5-7-22(21)16-20/h1-11,16H,12-15,17-19H2,(H,27,32)
• InChIKey: GEMDHLHCAOSOPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(naphthalen-2-ylmethyl)-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-(naphthalen-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-phenoxyacetamide
• 别名: N-{[7-(2-naphthylmethyl)-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: 12.686001
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.005397767
• LogD (pH = 7.4): 1.7571415
• Log P: 2.446686
• 摩尔折射率: 128.9949 cm^3
• 极化性: 50.21955 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: 2.33
• LOG S: -4.33
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7