N-(2-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxamide

• ChemBase编号: 267975
• 分子式: C17H18N2O
• 平均质量: 266.33762
• 单一同位素质量: 266.14191321
• SMILES: N1C(C(=O)Nc2c(C)cccc2)CCc2c1cccc2
• Canonical SMILES: O=C(C1CCc2c(N1)cccc2)Nc1ccccc1C
• InChI: InChI=1S/C17H18N2O/c1-12-6-2-4-8-14(12)19-17(20)16-11-10-13-7-3-5-9-15(13)18-16/h2-9,16,18H,10-11H2,1H3,(H,19,20)
• InChIKey: DAYVYCUSFZCEHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxamide
• IUPAC传统名: N-(2-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxamide
• 别名: N-(2-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxamide

登记号

• MDL号: MFCD09944945
• PubChem SID: 164323885
• PubChem CID: 24705536

理论计算性质

• Acid pKa: 13.470919
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5680702
• LogD (pH = 7.4): 3.5681427
• Log P: 3.568144
• 摩尔折射率: 83.3108 cm^3
• 极化性: 30.673027 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 115 - 117°C
• 疏水性(logP): 2.685

产品相关信息

• 纯度: 95%