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

• ChemBase编号: 509016
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: n12c(nnc1CCN(Cc1cc(c3occc3)ccc1)CC2)CNC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nnc2n1CCN(CC2)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C26H27N5O2/c32-26(17-20-6-2-1-3-7-20)27-18-25-29-28-24-11-12-30(13-14-31(24)25)19-21-8-4-9-22(16-21)23-10-5-15-33-23/h1-10,15-16H,11-14,17-19H2,(H,27,32)
• InChIKey: CVNOGGHATRDTOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.386242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06275451
• LogD (pH = 7.4): 1.8208742
• Log P: 2.4821177
• 摩尔折射率: 128.8316 cm^3
• 极化性: 49.849243 Å^3
• 极化表面积: 76.19 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: 2.44
• LOG S: -5.18
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7