7-[(3-phenoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 413316
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n12c(nnc1)CCN(Cc1cc(Oc3ccccc3)ccc1)CC2
• Canonical SMILES: c1ccc(cc1)Oc1cccc(c1)CN1CCn2c(CC1)nnc2
• InChI: InChI=1S/C19H20N4O/c1-2-6-17(7-3-1)24-18-8-4-5-16(13-18)14-22-10-9-19-21-20-15-23(19)12-11-22/h1-8,13,15H,9-12,14H2
• InChIKey: SCJXDAVOGKZJIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-phenoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(3-phenoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(3-phenoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.10501615
• LogD (pH = 7.4): 1.6654509
• Log P: 2.4228115
• 摩尔折射率: 95.5792 cm^3
• 极化性: 36.03193 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.09
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4