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

• ChemBase编号: 80866
• 分子式: C18H18Cl2N2O
• 平均质量: 349.25432
• 单一同位素质量: 348.07961857
• SMILES: n1c(cccc1)CCNC(=O)C1C(c2c(cccc2)C1)C(Cl)Cl
• Canonical SMILES: O=C(C1Cc2c(C1C(Cl)Cl)cccc2)NCCc1ccccn1
• InChI: InChI=1S/C18H18Cl2N2O/c19-17(20)16-14-7-2-1-5-12(14)11-15(16)18(23)22-10-8-13-6-3-4-9-21-13/h1-7,9,15-17H,8,10-11H2,(H,22,23)
• InChIKey: PRAQTXISVZPZDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dichloromethyl)-N-[2-(pyridin-2-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 1-(dichloromethyl)-N-[2-(pyridin-2-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• 别名: N2-[2-(2-pyridyl)ethyl]-1-(dichloromethyl)indane-2-carboxamide

登记号

• MDL号: MFCD00118626
• PubChem SID: 162067985
• PubChem CID: 2776685

理论计算性质

• Acid pKa: 13.660719
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2389326
• LogD (pH = 7.4): 3.2823453
• Log P: 3.2829301
• 摩尔折射率: 93.0915 cm^3
• 极化性: 36.046547 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true