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

• ChemBase编号: 434631
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(CC2)Cc1ncccc1
• Canonical SMILES: O=C(COc1ccccc1)NCCc1nnc2n1CCN(CC2)Cc1ccccn1
• InChI: InChI=1S/C22H26N6O2/c29-22(17-30-19-7-2-1-3-8-19)24-12-9-20-25-26-21-10-13-27(14-15-28(20)21)16-18-6-4-5-11-23-18/h1-8,11H,9-10,12-17H2,(H,24,29)
• InChIKey: IDJMOAOZXNYRKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.767184
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5189456
• LogD (pH = 7.4): 0.15302658
• Log P: 0.5580216
• 摩尔折射率: 114.565 cm^3
• 极化性: 43.652985 Å^3
• 极化表面积: 85.17 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: -0.5
• LOG S: -3.2
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8