7-{[3-(2-methylphenyl)phenyl]methyl}-3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 489562
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: n12c(nnc1CCN(Cc1cc(c3c(C)cccc3)ccc1)CC2)C1OCCC1
• Canonical SMILES: Cc1ccccc1c1cccc(c1)CN1CCn2c(CC1)nnc2C1CCCO1
• InChI: InChI=1S/C24H28N4O/c1-18-6-2-3-9-21(18)20-8-4-7-19(16-20)17-27-12-11-23-25-26-24(28(23)14-13-27)22-10-5-15-29-22/h2-4,6-9,16,22H,5,10-15,17H2,1H3
• InChIKey: SGJHOCWINAWNOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3-(2-methylphenyl)phenyl]methyl}-3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-{[3-(2-methylphenyl)phenyl]methyl}-3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-[(2'-methyl-3-biphenylyl)methyl]-3-(tetrahydro-2-furanyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2516981
• LogD (pH = 7.4): 3.006537
• Log P: 3.649868
• 摩尔折射率: 117.6962 cm^3
• 极化性: 45.774765 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: 2.62
• LOG S: -4.64
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4