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

• ChemBase编号: 744259
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: n12c(nnc1CCN(C(=O)C(c1ccccc1)OC)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: COC(C(=O)N1CCn2c(CC1)nnc2CNC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H25N5O3/c1-31-21(17-8-4-2-5-9-17)23(30)27-13-12-19-25-26-20(28(19)15-14-27)16-24-22(29)18-10-6-3-7-11-18/h2-11,21H,12-16H2,1H3,(H,24,29)
• InChIKey: NIDCVXITPJITBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2-methoxy-2-phenylacetyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• IUPAC传统名: N-{[7-(2-methoxy-2-phenylacetyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• 别名: N-{[7-(2-methoxy-2-phenylacetyl)-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: 14.807564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0591533
• LogD (pH = 7.4): 1.0592086
• Log P: 1.0592093
• 摩尔折射率: 117.723 cm^3
• 极化性: 44.19369 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -4.22
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5