2,2-dimethylpropyl 5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxylate

• ChemBase编号: 680143
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c12n(cnc2)CCCN(C(=O)OCC(C)(C)C)C1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)OCC(C)(C)C
• InChI: InChI=1S/C13H21N3O2/c1-13(2,3)9-18-12(17)15-5-4-6-16-10-14-7-11(16)8-15/h7,10H,4-6,8-9H2,1-3H3
• InChIKey: YBLNZMFQUGLACP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropyl 5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxylate
• IUPAC传统名: 2,2-dimethylpropyl 5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxylate
• 别名: 2,2-dimethylpropyl 6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepine-8(9H)-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8218105
• LogD (pH = 7.4): 1.2643512
• Log P: 1.296774
• 摩尔折射率: 69.2632 cm^3
• 极化性: 26.740921 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.01
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3