N-[2-(4-chlorophenyl)ethyl]-1-(dichloromethyl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 81168
• 分子式: C19H18Cl3NO
• 平均质量: 382.71132
• 单一同位素质量: 381.04539724
• SMILES: O=C(C1C(c2c(cccc2)C1)C(Cl)Cl)NCCc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)CCNC(=O)C1Cc2c(C1C(Cl)Cl)cccc2
• InChI: InChI=1S/C19H18Cl3NO/c20-14-7-5-12(6-8-14)9-10-23-19(24)16-11-13-3-1-2-4-15(13)17(16)18(21)22/h1-8,16-18H,9-11H2,(H,23,24)
• InChIKey: QIZNMCPJGDCXNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-1-(dichloromethyl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-1-(dichloromethyl)-2,3-dihydro-1H-indene-2-carboxamide
• 别名: N-(4-chlorophenethyl)-1-(dichloromethyl)indane-2-carboxamide

登记号

• MDL号: MFCD02089580
• PubChem SID: 162068287
• PubChem CID: 2777012

理论计算性质

• Acid pKa: 13.269084
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.0748234
• LogD (pH = 7.4): 5.0748234
• Log P: 5.074824
• 摩尔折射率: 100.631 cm^3
• 极化性: 38.81716 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false