N'-(3,4-dichlorobenzenesulfonyl)-1-(dichloromethyl)-N-methyl-2,3-dihydro-1H-indene-2-carbohydrazide

• ChemBase编号: 81183
• 分子式: C18H16Cl4N2O3S
• 平均质量: 482.20824
• 单一同位素质量: 479.9635741
• SMILES: S(=O)(=O)(c1ccc(c(c1)Cl)Cl)NN(C(=O)C1C(c2c(cccc2)C1)C(Cl)Cl)C
• Canonical SMILES: CN(C(=O)C1Cc2c(C1C(Cl)Cl)cccc2)NS(=O)(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C18H16Cl4N2O3S/c1-24(23-28(26,27)11-6-7-14(19)15(20)9-11)18(25)13-8-10-4-2-3-5-12(10)16(13)17(21)22/h2-7,9,13,16-17,23H,8H2,1H3
• InChIKey: UGDBUGOFQVNBLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3,4-dichlorobenzenesulfonyl)-1-(dichloromethyl)-N-methyl-2,3-dihydro-1H-indene-2-carbohydrazide
• IUPAC传统名: N'-(3,4-dichlorobenzenesulfonyl)-1-(dichloromethyl)-N-methyl-2,3-dihydro-1H-indene-2-carbohydrazide
• 别名: 3,4-dichloro-N'-{[1-(dichloromethyl)-2,3-dihydro-1H-inden-2-yl]carbonyl}-N'-methylbenzenesulphonohydrazide

登记号

• MDL号: MFCD02089586
• PubChem SID: 162068302
• PubChem CID: 2777028

理论计算性质

• LogD (pH = 5.5): 5.578496
• LogD (pH = 7.4): 5.593709
• Log P: 4.6858497
• 摩尔折射率: 112.6841 cm^3
• 极化性: 44.348675 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.117295
• 质子受体: 3
• 质子供体: 1