6-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-sulfonyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 319565
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: S(=O)(=O)(N1Cc2n(cnc2)CCC1)c1cc2c(NC(=O)CC2)cc1
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)S(=O)(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C16H18N4O3S/c21-16-5-2-12-8-14(3-4-15(12)18-16)24(22,23)20-7-1-6-19-11-17-9-13(19)10-20/h3-4,8-9,11H,1-2,5-7,10H2,(H,18,21)
• InChIKey: LZAUJVVMLDSDJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-sulfonyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-sulfonyl}-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylsulfonyl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.105525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26524815
• LogD (pH = 7.4): 0.17622276
• Log P: 0.20811683
• 摩尔折射率: 91.3752 cm^3
• 极化性: 34.68747 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 0.86
• LOG S: -2.46
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 1