3-(2-phenylethyl)-7-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 603361
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1c(OCC=C)cccc1)CC2
• Canonical SMILES: C=CCOc1ccccc1CN1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-2-18-29-22-11-7-6-10-21(22)19-27-15-14-24-26-25-23(28(24)17-16-27)13-12-20-8-4-3-5-9-20/h2-11H,1,12-19H2
• InChIKey: QZLJMAFFRHUAOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenylethyl)-7-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-(2-phenylethyl)-7-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-[2-(allyloxy)benzyl]-3-(2-phenylethyl)-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): 1.6016394
• LogD (pH = 7.4): 3.3374608
• Log P: 3.898076
• 摩尔折射率: 118.7279 cm^3
• 极化性: 44.80025 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.11
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8