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

• ChemBase编号: 525205
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)OC)OCC)CC2)c1ccccc1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-3-28-20-15-17(9-10-19(20)27-2)16-25-12-11-21-23-24-22(26(21)14-13-25)18-7-5-4-6-8-18/h4-10,15H,3,11-14,16H2,1-2H3
• InChIKey: YZULKCDQZLFAQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(3-ethoxy-4-methoxybenzyl)-3-phenyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6280041
• LogD (pH = 7.4): 2.3767219
• Log P: 2.98876
• 摩尔折射率: 122.115 cm^3
• 极化性: 42.851803 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.61
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 3