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

• ChemBase编号: 81181
• 分子式: C18H17Cl3N2O3S
• 平均质量: 447.76318
• 单一同位素质量: 446.00254645
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NN(C(=O)C1C(c2c(cccc2)C1)C(Cl)Cl)C
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)NN(C(=O)C1Cc2c(C1C(Cl)Cl)cccc2)C
• InChI: InChI=1S/C18H17Cl3N2O3S/c1-23(22-27(25,26)13-8-6-12(19)7-9-13)18(24)15-10-11-4-2-3-5-14(11)16(15)17(20)21/h2-9,15-17,22H,10H2,1H3
• InChIKey: AMAHXVATQHLCAR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00120734
• PubChem SID: 162068300
• PubChem CID: 2777024

理论计算性质

• Acid pKa: 4.7705474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9255085
• LogD (pH = 7.4): 4.9889708
• Log P: 4.081805
• 摩尔折射率: 107.8793 cm^3
• 极化性: 42.37644 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