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

• ChemBase编号: 348221
• 分子式: C15H16N4O4S
• 平均质量: 348.37694
• 单一同位素质量: 348.08922601
• SMILES: S(=O)(=O)(N1Cc2n(cnc2)CCC1)c1cc2NC(=O)COc2cc1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)S(=O)(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C15H16N4O4S/c20-15-9-23-14-3-2-12(6-13(14)17-15)24(21,22)19-5-1-4-18-10-16-7-11(18)8-19/h2-3,6-7,10H,1,4-5,8-9H2,(H,17,20)
• InChIKey: PWZDEFHIJDHITJ-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}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-sulfonyl}-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 6-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylsulfonyl)-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.366133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0272536
• LogD (pH = 7.4): -0.5858259
• Log P: -0.5538881
• 摩尔折射率: 88.0144 cm^3
• 极化性: 33.579967 Å^3
• 极化表面积: 93.53 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: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.77
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 1