N-[(7-{[2-(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: 440278
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: n12c(nnc1CCN(Cc1c(c3occc3)cccc1)CC2)CNC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nnc2n1CCN(CC2)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C26H27N5O2/c32-26(17-20-7-2-1-3-8-20)27-18-25-29-28-24-12-13-30(14-15-31(24)25)19-21-9-4-5-10-22(21)23-11-6-16-33-23/h1-11,16H,12-15,17-19H2,(H,27,32)
• InChIKey: ROJWKIUUNQQSMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{[2-(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-{[2-(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-[2-(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: 13.399379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13098522
• LogD (pH = 7.4): 1.8776952
• Log P: 2.4821177
• 摩尔折射率: 128.8316 cm^3
• 极化性: 49.850163 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: 2.14
• LOG S: -4.57
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7