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

• ChemBase编号: 540546
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(Cc1cocc1)CC2
• Canonical SMILES: O=C(COc1ccccc1)NCCc1nnc2n1CCN(CC2)Cc1cocc1
• InChI: InChI=1S/C21H25N5O3/c27-21(16-29-18-4-2-1-3-5-18)22-9-6-19-23-24-20-7-10-25(11-12-26(19)20)14-17-8-13-28-15-17/h1-5,8,13,15H,6-7,9-12,14,16H2,(H,22,27)
• InChIKey: AVXJYZOIDKHSOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(furan-3-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-{2-[7-(furan-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-phenoxyacetamide
• 别名: N-{2-[7-(3-furylmethyl)-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: 14.709606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3389286
• LogD (pH = 7.4): 0.36411408
• Log P: 0.83446765
• 摩尔折射率: 109.7575 cm^3
• 极化性: 41.43181 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.17
• LOG S: -2.57
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8