2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-4H-chromen-4-one

• ChemBase编号: 481586
• 分子式: C17H15N3O3
• 平均质量: 309.3193
• 单一同位素质量: 309.11134136
• SMILES: c1(C(=O)N2Cc3n(cnc3)CCC2)cc(=O)c2c(o1)cccc2
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C17H15N3O3/c21-14-8-16(23-15-5-2-1-4-13(14)15)17(22)19-6-3-7-20-11-18-9-12(20)10-19/h1-2,4-5,8-9,11H,3,6-7,10H2
• InChIKey: TXMLRHHRDLAJTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-4H-chromen-4-one
• IUPAC传统名: 2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}chromen-4-one
• 别名: 2-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylcarbonyl)-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.089453
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.100536324
• LogD (pH = 7.4): 0.54316455
• Log P: 0.5756317
• 摩尔折射率: 85.447 cm^3
• 极化性: 31.722914 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.1
• LOG S: -2.68
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 1