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

• ChemBase编号: 344647
• 分子式: C25H26N6O2
• 平均质量: 442.51294
• 单一同位素质量: 442.2117241
• SMILES: n12c(nnc1CCN(Cc1c3c(ncc1)cccc3)CC2)CNC(=O)COc1ccccc1
• Canonical SMILES: O=C(NCc1nnc2n1CCN(CC2)Cc1ccnc2c1cccc2)COc1ccccc1
• InChI: InChI=1S/C25H26N6O2/c32-25(18-33-20-6-2-1-3-7-20)27-16-24-29-28-23-11-13-30(14-15-31(23)24)17-19-10-12-26-22-9-5-4-8-21(19)22/h1-10,12H,11,13-18H2,(H,27,32)
• InChIKey: WHDBHCZUERLACJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.642536
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7952233
• LogD (pH = 7.4): 0.96554947
• Log P: 1.614864
• 摩尔折射率: 126.466 cm^3
• 极化性: 49.320038 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: 1.04
• LOG S: -3.52
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7