8-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine

• ChemBase编号: 507750
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c12n(cnc2)CCCN(C1)Cc1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C17H21N3O/c1-2-10-21-17-7-4-3-6-15(17)12-19-8-5-9-20-14-18-11-16(20)13-19/h2-4,6-7,11,14H,1,5,8-10,12-13H2
• InChIKey: LEPZHQLEPJLYIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• IUPAC传统名: 8-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine
• 别名: 8-[2-(allyloxy)benzyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46610096
• LogD (pH = 7.4): 1.8419379
• Log P: 2.1263363
• 摩尔折射率: 85.4646 cm^3
• 极化性: 32.624233 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -1.87
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5