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

• ChemBase编号: 331500
• 分子式: C24H27N5O4
• 平均质量: 449.50228
• 单一同位素质量: 449.20630437
• SMILES: n12c(nnc1CCN(Cc1cc3c(OCO3)cc1)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCO2)C)COc1ccccc1
• InChI: InChI=1S/C24H27N5O4/c1-17(25-23(30)15-31-19-5-3-2-4-6-19)24-27-26-22-9-10-28(11-12-29(22)24)14-18-7-8-20-21(13-18)33-16-32-20/h2-8,13,17H,9-12,14-16H2,1H3,(H,25,30)
• InChIKey: OFSIOUOISYSEQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(2H-1,3-benzodioxol-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-phenoxyacetamide
• IUPAC传统名: N-{1-[7-(2H-1,3-benzodioxol-5-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-phenoxyacetamide
• 别名: N-{1-[7-(1,3-benzodioxol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.311367
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.66587764
• LogD (pH = 7.4): 1.0735931
• Log P: 1.6492071
• 摩尔折射率: 122.8055 cm^3
• 极化性: 47.03172 Å^3
• 极化表面积: 90.74 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: 8
• 质子供体: 1
• Log P: 1.03
• LOG S: -3.14
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 7