2-chloro-N-[(1Z)-2-[4-(diethylsulfamoyl)phenyl]-2,3-dihydro-1H-isoindol-1-ylidene]acetamide

• ChemBase编号: 229335
• 分子式: C20H22ClN3O3S
• 平均质量: 419.92498
• 单一同位素质量: 419.10704026
• SMILES: C\1(=N/C(=O)CCl)/N(Cc2c1cccc2)c1ccc(S(=O)(=O)N(CC)CC)cc1
• Canonical SMILES: ClCC(=O)/N=C/1\N(Cc2c1cccc2)c1ccc(cc1)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C20H22ClN3O3S/c1-3-23(4-2)28(26,27)17-11-9-16(10-12-17)24-14-15-7-5-6-8-18(15)20(24)22-19(25)13-21/h5-12H,3-4,13-14H2,1-2H3/b22-20-
• InChIKey: KBSXDTXLCUQVMY-XDOYNYLZSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[(1Z)-2-[4-(diethylsulfamoyl)phenyl]-2,3-dihydro-1H-isoindol-1-ylidene]acetamide
• IUPAC传统名: 2-chloro-N-[(1Z)-2-[4-(diethylsulfamoyl)phenyl]-3H-isoindol-1-ylidene]acetamide
• 别名: 2-Chloro-N-[2-(4-diethylsulfamoyl-phenyl)-2,3-dihydro-isoindol-1-ylidene]-acetamide

登记号

• MDL号: MFCD03970392
• PubChem SID: 164285245
• PubChem CID: 2404815

理论计算性质

• Acid pKa: 14.313627
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8407996
• LogD (pH = 7.4): 2.8407998
• Log P: 2.8407998
• 摩尔折射率: 112.0056 cm^3
• 极化性: 42.962994 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.651

产品相关信息

• 纯度: 95%