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

• ChemBase编号: 468337
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: n12c(nnc1CCN(Cc1cc3c(OCC3)cc1)CC2)CNC(=O)COc1ccccc1
• Canonical SMILES: O=C(COc1ccccc1)NCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C24H27N5O3/c30-24(17-32-20-4-2-1-3-5-20)25-15-23-27-26-22-8-10-28(11-12-29(22)23)16-18-6-7-21-19(14-18)9-13-31-21/h1-7,14H,8-13,15-17H2,(H,25,30)
• InChIKey: YLEWUUZDINUTFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-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-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-phenoxyacetamide
• 别名: N-{[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-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

JChem

• Acid pKa: 12.587431
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0597535
• LogD (pH = 7.4): 0.6952951
• Log P: 1.3394266
• 摩尔折射率: 122.3175 cm^3
• 极化性: 46.263203 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.5
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7