5-(4-chloro-3-nitrobenzenesulfonyl)-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

• ChemBase编号: 78711
• 分子式: C16H14ClN3O5S
• 平均质量: 395.81746
• 单一同位素质量: 395.03426924
• SMILES: S(=O)(=O)(N1c2ccccc2NC(=O)CC1C)c1ccc(c(c1)[N+](=O)[O-])Cl
• Canonical SMILES: O=C1CC(C)N(c2c(N1)cccc2)S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C16H14ClN3O5S/c1-10-8-16(21)18-13-4-2-3-5-14(13)19(10)26(24,25)11-6-7-12(17)15(9-11)20(22)23/h2-7,9-10H,8H2,1H3,(H,18,21)
• InChIKey: CLKZLLNJWMMNOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-3-nitrobenzenesulfonyl)-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
• IUPAC传统名: 5-(4-chloro-3-nitrobenzenesulfonyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• 别名: 5-[(4-chloro-3-nitrophenyl)sulphonyl]-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

登记号

• MDL号: MFCD00238776
• PubChem SID: 162043474
• PubChem CID: 2774163

理论计算性质

• Acid pKa: 13.147412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4712431
• LogD (pH = 7.4): 3.4712424
• Log P: 3.4712431
• 摩尔折射率: 97.3385 cm^3
• 极化性: 36.950775 Å^3
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true