1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-(2-methylphenyl)ethan-1-one

• ChemBase编号: 451344
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: c12n(cnc2)CCCN(C(=O)Cc2c(C)cccc2)C1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)Cc1ccccc1C
• InChI: InChI=1S/C16H19N3O/c1-13-5-2-3-6-14(13)9-16(20)18-7-4-8-19-12-17-10-15(19)11-18/h2-3,5-6,10,12H,4,7-9,11H2,1H3
• InChIKey: GRYBCGUJCLKZQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-(2-methylphenyl)ethan-1-one
• IUPAC传统名: 1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-(2-methylphenyl)ethanone
• 别名: 8-[(2-methylphenyl)acetyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.92782164
• LogD (pH = 7.4): 1.3704653
• Log P: 1.40294
• 摩尔折射率: 79.2604 cm^3
• 极化性: 30.023323 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.41
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2