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

• ChemBase编号: 766391
• 分子式: C24H27N5O4
• 平均质量: 449.50228
• 单一同位素质量: 449.20630437
• SMILES: n12c(nnc1CCN(C(=O)C(c1ccccc1)OC)CC2)CNC(=O)COc1ccccc1
• Canonical SMILES: COC(C(=O)N1CCn2c(CC1)nnc2CNC(=O)COc1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H27N5O4/c1-32-23(18-8-4-2-5-9-18)24(31)28-13-12-20-26-27-21(29(20)15-14-28)16-25-22(30)17-33-19-10-6-3-7-11-19/h2-11,23H,12-17H2,1H3,(H,25,30)
• InChIKey: VXOLYFFGAZGCTI-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}-2-phenoxyacetamide
• 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}-2-phenoxyacetamide
• 别名: N-({7-[methoxy(phenyl)acetyl]-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

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.23
• 极化表面积: 98.58 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.324636
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7218825
• LogD (pH = 7.4): 0.7219332
• Log P: 0.7219385
• 摩尔折射率: 123.0146 cm^3
• 极化性: 46.941208 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8