N-(4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)ethane-1-sulfonamide

• ChemBase编号: 853618
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)N2Cc3n(cnc3)CCC2)cc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C16H20N4O3S/c1-2-24(22,23)18-14-6-4-13(5-7-14)16(21)19-8-3-9-20-12-17-10-15(20)11-19/h4-7,10,12,18H,2-3,8-9,11H2,1H3
• InChIKey: YHWHQLUTMOCSGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)ethane-1-sulfonamide
• IUPAC传统名: N-(4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)ethanesulfonamide
• 别名: N-[4-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylcarbonyl)phenyl]ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.189684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.68368655
• LogD (pH = 7.4): -0.2471779
• Log P: -0.20851032
• 摩尔折射率: 91.7234 cm^3
• 极化性: 35.237896 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.78
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3