2-phenoxy-N-{1-[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: 371014
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: n12c(nnc1CCN(CC2)Cc1ncccc1)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1ccccn1)C)COc1ccccc1
• InChI: InChI=1S/C22H26N6O2/c1-17(24-21(29)16-30-19-8-3-2-4-9-19)22-26-25-20-10-12-27(13-14-28(20)22)15-18-7-5-6-11-23-18/h2-9,11,17H,10,12-16H2,1H3,(H,24,29)
• InChIKey: NAVBVHKHBZMKAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-{1-[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-{1-[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-{1-[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: 12.233637
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1229742
• LogD (pH = 7.4): 0.5241691
• Log P: 0.8897731
• 摩尔折射率: 114.3595 cm^3
• 极化性: 43.651855 Å^3
• 极化表面积: 85.17 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: -0.03
• LOG S: -3.16
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7